2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

C23H34N4O8S — CID 19955155

IUPAC2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C23H34N4O8S/c1-12(2)19(22(33)26-17(23(34)35)11-18(29)30)27-21(32)16(8-9-36-3)25-20(31)15(24)10-13-4-6-14(28)7-5-13/h4-7,12,15-17,19,28H,8-11,24H2,1-3H3,(H,25,31)(H,26,33)(H,27,32)(H,29,30)(H,34,35)
InChIKeyUBJNOZAMARPBEI-UHFFFAOYSA-N
MW526.61 g/mol
LogP-0.32
Rot. Bonds15

About 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 19955155) has the molecular formula C23H34N4O8S and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
PubChem CID19955155
Molecular FormulaC23H34N4O8S
Molecular Weight526.61 g/mol
Exact Mass526.21
IUPAC Name2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C23H34N4O8S/c1-12(2)19(22(33)26-17(23(34)35)11-18(29)30)27-21(32)16(8-9-36-3)25-20(31)15(24)10-13-4-6-14(28)7-5-13/h4-7,12,15-17,19,28H,8-11,24H2,1-3H3,(H,25,31)(H,26,33)(H,27,32)(H,29,30)(H,34,35)
InChIKeyUBJNOZAMARPBEI-UHFFFAOYSA-N
XLogP-0.32
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 5-0.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 19951448
2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19954765
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254458
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 44599959
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 19954875
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 19951863
3-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 19953655
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 177382792
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 19998682
4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 19954954
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid
CID 175959987
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
CID 19955096

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (CID 19955155) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is CSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The InChIKey is UBJNOZAMARPBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O8S/c1-12(2)19(22(33)26-17(23(34)35)11-18(29)30)27-21(32)16(8-9-36-3)25-20(31)15(24)10-13-4-6-14(28)7-5-13/h4-7,12,15-17,19,28H,8-11,24H2,1-3H3,(H,25,31)(H,26,33)(H,27,32)(H,29,30)(H,34,35).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 526.61 g/mol, XLogP of -0.32, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 19955155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).