2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid

C13H21N3O3 — CID 65221185

IUPAC2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)N(CCC#N)C1CC1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-2-4-10(12(17)18)9-15-13(19)16(8-3-7-14)11-5-6-11/h10-11H,2-6,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyQEYKUIGBDIUYBF-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.57
Rot. Bonds8

About 2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid

2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid (PubChem CID 65221185) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid
PubChem CID65221185
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)N(CCC#N)C1CC1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-2-4-10(12(17)18)9-15-13(19)16(8-3-7-14)11-5-6-11/h10-11H,2-6,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyQEYKUIGBDIUYBF-UHFFFAOYSA-N
XLogP1.57
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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

4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid
CID 80541763
2-[[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid
CID 65223018
(2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid
CID 54997515
2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid
CID 79801677
2-[[[cyclopropyl(furan-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid
CID 65222818
3-[[cyclopropyl(propyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 66167992
2-[[[methyl(oxolan-3-yl)carbamoyl]amino]methyl]pentanoic acid
CID 82749425
N-(2-cyanoethyl)-N-cyclopropyl-3-(ethylamino)-2-methylpropanamide
CID 62854021
2-[[[butyl(cyclopropyl)carbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65223685
2-[[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]methyl]pentanoic acid
CID 102633495
2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
CID 114950946
2-[[[cyclopropyl(3-methylbutyl)carbamoyl]amino]methyl]-3-methylbutanoic acid
CID 79004991

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid?
The IUPAC name of 2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid (CID 65221185) is 2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid is CCCC(CNC(=O)N(CCC#N)C1CC1)C(=O)O.
What is the InChIKey of 2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid?
The InChIKey is QEYKUIGBDIUYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-2-4-10(12(17)18)9-15-13(19)16(8-3-7-14)11-5-6-11/h10-11H,2-6,8-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid?
2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 65221185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).