(2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

C21H29N5O7 — CID 10389665

IUPAC(2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
SMILES[H]/N=C(\N)c1ccc(CCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C21H29N5O7/c1-11(2)18(21(32)33)26-20(31)14(9-17(29)30)25-16(28)10-24-15(27)8-5-12-3-6-13(7-4-12)19(22)23/h3-4,6-7,11,14,18H,5,8-10H2,1-2H3,(H3,22,23)(H,24,27)(H,25,28)(H,26,31)(H,29,30)(H,32,33)/t14-,18-/m0/s1
InChIKeyORPCWFQQHMDVFS-KSSFIOAISA-N
MW463.49 g/mol
LogP-0.80
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 10389665) has the molecular formula C21H29N5O7 and a molecular weight of 463.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
PubChem CID10389665
Molecular FormulaC21H29N5O7
Molecular Weight463.49 g/mol
Exact Mass463.21
IUPAC Name(2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
SMILES[H]/N=C(\N)c1ccc(CCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C21H29N5O7/c1-11(2)18(21(32)33)26-20(31)14(9-17(29)30)25-16(28)10-24-15(27)8-5-12-3-6-13(7-4-12)19(22)23/h3-4,6-7,11,14,18H,5,8-10H2,1-2H3,(H3,22,23)(H,24,27)(H,25,28)(H,26,31)(H,29,30)(H,32,33)/t14-,18-/m0/s1
InChIKeyORPCWFQQHMDVFS-KSSFIOAISA-N
XLogP-0.80
TPSA211.77 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 5-0.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 11754137
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
tert-butyl (2S)-2-[[(2S)-2-[[2-[3-(4-carbamothioylphenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
CID 10077179
(2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 15234527
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 70057701
(2S)-2-[[(2S)-3-carboxy-2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 15027264
4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
CID 54094815
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-methylbutanoic acid
CID 24984495
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 67798104
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid
CID 15391511

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (CID 10389665) is (2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is [H]/N=C(\N)c1ccc(CCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is ORPCWFQQHMDVFS-KSSFIOAISA-N. The full InChI is InChI=1S/C21H29N5O7/c1-11(2)18(21(32)33)26-20(31)14(9-17(29)30)25-16(28)10-24-15(27)8-5-12-3-6-13(7-4-12)19(22)23/h3-4,6-7,11,14,18H,5,8-10H2,1-2H3,(H3,22,23)(H,24,27)(H,25,28)(H,26,31)(H,29,30)(H,32,33)/t14-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 463.49 g/mol, XLogP of -0.80, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10389665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).