(2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid

C11H19N3O4 — CID 63955055

IUPAC(2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCCN(CC1CC1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C11H19N3O4/c1-2-14(6-7-3-4-7)11(18)13-8(10(16)17)5-9(12)15/h7-8H,2-6H2,1H3,(H2,12,15)(H,13,18)(H,16,17)/t8-/m0/s1
InChIKeyPBRGYOSEFGHXMI-QMMMGPOBSA-N
MW257.29 g/mol
LogP-0.24
Rot. Bonds7

About (2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 63955055) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is (2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
PubChem CID63955055
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name(2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCCN(CC1CC1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C11H19N3O4/c1-2-14(6-7-3-4-7)11(18)13-8(10(16)17)5-9(12)15/h7-8H,2-6H2,1H3,(H2,12,15)(H,13,18)(H,16,17)/t8-/m0/s1
InChIKeyPBRGYOSEFGHXMI-QMMMGPOBSA-N
XLogP-0.24
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 114005659
(2S)-4-amino-2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63717362
4-amino-2-[[cyclopropyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61194306
(2R)-2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pentanoic acid
CID 107567865
(2R)-4-amino-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107827597
(2R)-4-amino-2-[[butyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107825753
4-amino-2-[[butyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61186230
(2S)-4-amino-2-[[ethyl(2-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid
CID 79470692
(2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63717742
(2R)-4-amino-2-[[cyclopentyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826230
(2R)-4-amino-2-[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]-4-oxobutanoic acid
CID 107826733
(2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 63718119

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid (CID 63955055) is (2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid is CCN(CC1CC1)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is PBRGYOSEFGHXMI-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-2-14(6-7-3-4-7)11(18)13-8(10(16)17)5-9(12)15/h7-8H,2-6H2,1H3,(H2,12,15)(H,13,18)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 257.29 g/mol, XLogP of -0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 63955055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).