(2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid

C20H24N4O4 — CID 139761853

IUPAC(2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)CC(=NO)C(=O)N(CCC#N)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H24N4O4/c1-13(2)10-17(23-28)19(25)24(9-5-8-21)18(20(26)27)11-14-12-22-16-7-4-3-6-15(14)16/h3-4,6-7,12-13,18,22,28H,5,9-11H2,1-2H3,(H,26,27)/t18-/m0/s1
InChIKeyAVVVMKJFNZUPPX-SFHVURJKSA-N
MW384.44 g/mol
LogP2.78
Rot. Bonds9

About (2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 139761853) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID139761853
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)CC(=NO)C(=O)N(CCC#N)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H24N4O4/c1-13(2)10-17(23-28)19(25)24(9-5-8-21)18(20(26)27)11-14-12-22-16-7-4-3-6-15(14)16/h3-4,6-7,12-13,18,22,28H,5,9-11H2,1-2H3,(H,26,27)/t18-/m0/s1
InChIKeyAVVVMKJFNZUPPX-SFHVURJKSA-N
XLogP2.78
TPSA129.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 139660576
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594
3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid
CID 70180214
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
2-amino-N-(2-cyanoethyl)-3-(1H-indol-3-yl)-N-methylpropanamide
CID 76892125
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681
(2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid
CID 167000703
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
2-(dihydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 75107009
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 139761853) is (2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)CC(=NO)C(=O)N(CCC#N)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is AVVVMKJFNZUPPX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-13(2)10-17(23-28)19(25)24(9-5-8-21)18(20(26)27)11-14-12-22-16-7-4-3-6-15(14)16/h3-4,6-7,12-13,18,22,28H,5,9-11H2,1-2H3,(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 384.44 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 139761853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).