(2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C21H27N3O4 — CID 97233904

IUPAC(2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESC[C@@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)NC(=O)C1CCCC1
InChIInChI=1S/C21H27N3O4/c1-13(23-20(26)14-6-2-3-7-14)10-19(25)24-18(21(27)28)11-15-12-22-17-9-5-4-8-16(15)17/h4-5,8-9,12-14,18,22H,2-3,6-7,10-11H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t13-,18-/m0/s1
InChIKeyCNRLCXYISCOVMA-UGSOOPFHSA-N
MW385.46 g/mol
LogP2.36
Rot. Bonds8

About (2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 97233904) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID97233904
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESC[C@@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)NC(=O)C1CCCC1
InChIInChI=1S/C21H27N3O4/c1-13(23-20(26)14-6-2-3-7-14)10-19(25)24-18(21(27)28)11-15-12-22-17-9-5-4-8-16(15)17/h4-5,8-9,12-14,18,22H,2-3,6-7,10-11H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t13-,18-/m0/s1
InChIKeyCNRLCXYISCOVMA-UGSOOPFHSA-N
XLogP2.36
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[4-(cyclopropanecarbonylamino)butanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 119201623
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
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3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid
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2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
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(3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 19003125
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid
CID 124705255
(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096141
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 97233904) is (2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is C[C@@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)NC(=O)C1CCCC1.
What is the InChIKey of (2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is CNRLCXYISCOVMA-UGSOOPFHSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13(23-20(26)14-6-2-3-7-14)10-19(25)24-18(21(27)28)11-15-12-22-17-9-5-4-8-16(15)17/h4-5,8-9,12-14,18,22H,2-3,6-7,10-11H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t13-,18-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 385.46 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 97233904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).