(2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride

C54H91ClN6O15S — CID 160898764

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride
SMILESC.C.C.C.CCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)O.CCCCCNC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)CCC(=O)O.CCCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1.Cl
InChIInChI=1S/C18H26N2O8S.C18H26N2O5.C14H22N2O2.4CH4.ClH/c1-2-3-4-11-19-18(24)15(20-16(21)9-10-17(22)23)12-13-5-7-14(8-6-13)28-29(25,26)27;1-2-3-4-11-19-18(25)15(20-16(22)9-10-17(23)24)12-13-5-7-14(21)8-6-13;1-2-3-4-9-16-14(18)13(15)10-11-5-7-12(17)8-6-11;;;;;/h5-8,15H,2-4,9-12H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26,27);5-8,15,21H,2-4,9-12H2,1H3,(H,19,25)(H,20,22)(H,23,24);5-8,13,17H,2-4,9-10,15H2,1H3,(H,16,18);4*1H4;1H/t;;13-;;;;;/m..0...../s1
InChIKeySZNWPIVAILNAAZ-ZCJCSYPASA-N
MW1131.87 g/mol
LogP7.19
Rot. Bonds31

About (2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride

(2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride (PubChem CID 160898764) has the molecular formula C54H91ClN6O15S and a molecular weight of 1131.87 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride
PubChem CID160898764
Molecular FormulaC54H91ClN6O15S
Molecular Weight1131.87 g/mol
Exact Mass1130.60
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride
SMILESC.C.C.C.CCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)O.CCCCCNC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)CCC(=O)O.CCCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1.Cl
InChIInChI=1S/C18H26N2O8S.C18H26N2O5.C14H22N2O2.4CH4.ClH/c1-2-3-4-11-19-18(24)15(20-16(21)9-10-17(22)23)12-13-5-7-14(8-6-13)28-29(25,26)27;1-2-3-4-11-19-18(25)15(20-16(22)9-10-17(23)24)12-13-5-7-14(21)8-6-13;1-2-3-4-9-16-14(18)13(15)10-11-5-7-12(17)8-6-11;;;;;/h5-8,15H,2-4,9-12H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26,27);5-8,15,21H,2-4,9-12H2,1H3,(H,19,25)(H,20,22)(H,23,24);5-8,13,17H,2-4,9-10,15H2,1H3,(H,16,18);4*1H4;1H/t;;13-;;;;;/m..0...../s1
InChIKeySZNWPIVAILNAAZ-ZCJCSYPASA-N
XLogP7.19
TPSA350.18 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001131.87
LogP ≤ 57.19
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-N-[2-[[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 25153688
N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 59878928
2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid
CID 18476962
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
(2S)-2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propanamide;4-oxo-4-[[1-oxo-1-[[1-oxo-1-(pentylamino)-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propan-2-yl]amino]propan-2-yl]amino]butanoic acid
CID 159408215
2-amino-N-(3-butoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 114350754
2-[4-[2-[(4-amino-4-oxobutanoyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476941
2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid
CID 10895614
2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine
CID 174666785
(3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 10235480
2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10929612
2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide
CID 22951626

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride (CID 160898764) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride is C.C.C.C.CCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)O.CCCCCNC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)CCC(=O)O.CCCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1.Cl.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride?
The InChIKey is SZNWPIVAILNAAZ-ZCJCSYPASA-N. The full InChI is InChI=1S/C18H26N2O8S.C18H26N2O5.C14H22N2O2.4CH4.ClH/c1-2-3-4-11-19-18(24)15(20-16(21)9-10-17(22)23)12-13-5-7-14(8-6-13)28-29(25,26)27;1-2-3-4-11-19-18(25)15(20-16(22)9-10-17(23)24)12-13-5-7-14(21)8-6-13;1-2-3-4-9-16-14(18)13(15)10-11-5-7-12(17)8-6-11;;;;;/h5-8,15H,2-4,9-12H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26,27);5-8,15,21H,2-4,9-12H2,1H3,(H,19,25)(H,20,22)(H,23,24);5-8,13,17H,2-4,9-10,15H2,1H3,(H,16,18);4*1H4;1H/t;;13-;;;;;/m..0...../s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride?
(2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride has a molecular weight of 1131.87 g/mol, XLogP of 7.19, 31 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride is sourced from PubChem (CID 160898764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).