4-[[(1S)-2-(3a,7a-dihydro-1H-indol-3-yl)-1-carboxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid

C24H27N3O6S — CID 89278807

IUPAC4-[[(1S)-2-(3a,7a-dihydro-1H-indol-3-yl)-1-carboxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
SMILESO=C(O)CC(NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](CC1=CNC2C=CC=CC12)C(=O)O
InChIInChI=1S/C24H27N3O6S/c28-21(29)12-18(26-23(31)20(34)10-14-6-2-1-3-7-14)22(30)27-19(24(32)33)11-15-13-25-17-9-5-4-8-16(15)17/h1-9,13,16-20,25,34H,10-12H2,(H,26,31)(H,27,30)(H,28,29)(H,32,33)/t16?,17?,18?,19-,20-/m0/s1
InChIKeyWPFOYGHHXHLPQZ-OQPPHWFISA-N
MW485.56 g/mol
LogP1.04
Rot. Bonds11

About 4-[[(1S)-2-(3a,7a-dihydro-1H-indol-3-yl)-1-carboxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid

4-[[(1S)-2-(3a,7a-dihydro-1H-indol-3-yl)-1-carboxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid (PubChem CID 89278807) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is 4-[[(1S)-2-(3a,7a-dihydro-1H-indol-3-yl)-1-carboxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(1S)-2-(3a,7a-dihydro-1H-indol-3-yl)-1-carboxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
PubChem CID89278807
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name4-[[(1S)-2-(3a,7a-dihydro-1H-indol-3-yl)-1-carboxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
SMILESO=C(O)CC(NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](CC1=CNC2C=CC=CC12)C(=O)O
InChIInChI=1S/C24H27N3O6S/c28-21(29)12-18(26-23(31)20(34)10-14-6-2-1-3-7-14)22(30)27-19(24(32)33)11-15-13-25-17-9-5-4-8-16(15)17/h1-9,13,16-20,25,34H,10-12H2,(H,26,31)(H,27,30)(H,28,29)(H,32,33)/t16?,17?,18?,19-,20-/m0/s1
InChIKeyWPFOYGHHXHLPQZ-OQPPHWFISA-N
XLogP1.04
TPSA144.83 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 51.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(1S)-2-(3a,7a-dihydro-1H-indol-3-yl)-1-carboxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid with MolForge

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Related Compounds

(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
CID 58697719
(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
CID 58697721
4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
CID 142902891
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18219816
4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[3-(1H-indol-3-yl)-2-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 10006967
(2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 10625854
3-[(2-amino-3-methylbutanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18232283
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175735271
4-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653368
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-(3a,7a-dihydro-1H-indol-3-yl)-1-carboxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(1S)-2-(3a,7a-dihydro-1H-indol-3-yl)-1-carboxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid (CID 89278807) is 4-[[(1S)-2-(3a,7a-dihydro-1H-indol-3-yl)-1-carboxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(1S)-2-(3a,7a-dihydro-1H-indol-3-yl)-1-carboxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(1S)-2-(3a,7a-dihydro-1H-indol-3-yl)-1-carboxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid is O=C(O)CC(NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](CC1=CNC2C=CC=CC12)C(=O)O.
What is the InChIKey of 4-[[(1S)-2-(3a,7a-dihydro-1H-indol-3-yl)-1-carboxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid?
The InChIKey is WPFOYGHHXHLPQZ-OQPPHWFISA-N. The full InChI is InChI=1S/C24H27N3O6S/c28-21(29)12-18(26-23(31)20(34)10-14-6-2-1-3-7-14)22(30)27-19(24(32)33)11-15-13-25-17-9-5-4-8-16(15)17/h1-9,13,16-20,25,34H,10-12H2,(H,26,31)(H,27,30)(H,28,29)(H,32,33)/t16?,17?,18?,19-,20-/m0/s1.
What are the key properties of 4-[[(1S)-2-(3a,7a-dihydro-1H-indol-3-yl)-1-carboxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid?
4-[[(1S)-2-(3a,7a-dihydro-1H-indol-3-yl)-1-carboxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid has a molecular weight of 485.56 g/mol, XLogP of 1.04, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-(3a,7a-dihydro-1H-indol-3-yl)-1-carboxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 89278807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).