4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(2-methoxyphenyl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid

C25H27N3O7S — CID 87908245

IUPAC4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(2-methoxyphenyl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid
SMILESCOc1ccccc1CC(S)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H27N3O7S/c1-35-20-9-5-2-6-14(20)11-21(36)24(32)27-18(12-22(29)30)23(31)28-19(25(33)34)10-15-13-26-17-8-4-3-7-16(15)17/h2-9,13,18-19,21,26,36H,10-12H2,1H3,(H,27,32)(H,28,31)(H,29,30)(H,33,34)
InChIKeySBYQHWRNBWNLPP-UHFFFAOYSA-N
MW513.57 g/mol
LogP1.79
Rot. Bonds12

About 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(2-methoxyphenyl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid

4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(2-methoxyphenyl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 87908245) has the molecular formula C25H27N3O7S and a molecular weight of 513.57 g/mol. Its IUPAC name is 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(2-methoxyphenyl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(2-methoxyphenyl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid
PubChem CID87908245
Molecular FormulaC25H27N3O7S
Molecular Weight513.57 g/mol
Exact Mass513.16
IUPAC Name4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(2-methoxyphenyl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid
SMILESCOc1ccccc1CC(S)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H27N3O7S/c1-35-20-9-5-2-6-14(20)11-21(36)24(32)27-18(12-22(29)30)23(31)28-19(25(33)34)10-15-13-26-17-8-4-3-7-16(15)17/h2-9,13,18-19,21,26,36H,10-12H2,1H3,(H,27,32)(H,28,31)(H,29,30)(H,33,34)
InChIKeySBYQHWRNBWNLPP-UHFFFAOYSA-N
XLogP1.79
TPSA157.82 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 51.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(1H-indol-3-yl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 10006967
4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
CID 142902891
3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 18255760
3-amino-4-[[1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248178
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18256040
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18234117
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
CID 6611948
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 22704117
4-amino-5-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263727
2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18218546
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 19943589

Frequently Asked Questions

What is the IUPAC name of 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(2-methoxyphenyl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(2-methoxyphenyl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid (CID 87908245) is 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(2-methoxyphenyl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(2-methoxyphenyl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(2-methoxyphenyl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid is COc1ccccc1CC(S)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(2-methoxyphenyl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is SBYQHWRNBWNLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7S/c1-35-20-9-5-2-6-14(20)11-21(36)24(32)27-18(12-22(29)30)23(31)28-19(25(33)34)10-15-13-26-17-8-4-3-7-16(15)17/h2-9,13,18-19,21,26,36H,10-12H2,1H3,(H,27,32)(H,28,31)(H,29,30)(H,33,34).
What are the key properties of 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(2-methoxyphenyl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid?
4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(2-methoxyphenyl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 513.57 g/mol, XLogP of 1.79, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(2-methoxyphenyl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87908245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).