(2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid

C13H21N3O3 — CID 54997515

IUPAC(2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(CCC#N)C1CC1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-3-9(2)11(12(17)18)15-13(19)16(8-4-7-14)10-5-6-10/h9-11H,3-6,8H2,1-2H3,(H,15,19)(H,17,18)/t9?,11-/m0/s1
InChIKeyBAMSOXRYLLTGFV-UMJHXOGRSA-N
MW267.33 g/mol
LogP1.57
Rot. Bonds7

About (2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid

(2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid (PubChem CID 54997515) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid
PubChem CID54997515
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(CCC#N)C1CC1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-3-9(2)11(12(17)18)15-13(19)16(8-4-7-14)10-5-6-10/h9-11H,3-6,8H2,1-2H3,(H,15,19)(H,17,18)/t9?,11-/m0/s1
InChIKeyBAMSOXRYLLTGFV-UMJHXOGRSA-N
XLogP1.57
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-3-methylpentanoic acid
CID 78974444
(2S)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61455510
(2S)-2-[[cyclopropyl(cyclopropylmethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 64520008
(2S)-2-[[cyclopropyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196193
(2S,3S)-2-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-methylpentanamide
CID 61157435
4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid
CID 80541763
2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid
CID 65221185
2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid
CID 79801677
(2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61449453
2-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-3-methylbutanoic acid
CID 78974415
3-methyl-2-[[methyl(piperidin-4-yl)carbamoyl]amino]pentanoic acid
CID 61408349
(2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 62854240

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid (CID 54997515) is (2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)N(CCC#N)C1CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid?
The InChIKey is BAMSOXRYLLTGFV-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-9(2)11(12(17)18)15-13(19)16(8-4-7-14)10-5-6-10/h9-11H,3-6,8H2,1-2H3,(H,15,19)(H,17,18)/t9?,11-/m0/s1.
What are the key properties of (2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid?
(2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 54997515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).