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

C12H21N3O4 — CID 63717362

IUPAC(2S)-4-amino-2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCCCN(CC1CC1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-2-5-15(7-8-3-4-8)12(19)14-9(11(17)18)6-10(13)16/h8-9H,2-7H2,1H3,(H2,13,16)(H,14,19)(H,17,18)/t9-/m0/s1
InChIKeyWMOLKDANEWSQQS-VIFPVBQESA-N
MW271.32 g/mol
LogP0.15
Rot. Bonds8

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

(2S)-4-amino-2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 63717362) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S)-4-amino-2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid
PubChem CID63717362
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(2S)-4-amino-2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCCCN(CC1CC1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-2-5-15(7-8-3-4-8)12(19)14-9(11(17)18)6-10(13)16/h8-9H,2-7H2,1H3,(H2,13,16)(H,14,19)(H,17,18)/t9-/m0/s1
InChIKeyWMOLKDANEWSQQS-VIFPVBQESA-N
XLogP0.15
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63955055
(2R)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 114005659
4-amino-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61426093
(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-[[butyl(cyclopropyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63717551
(2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63717742
(2R)-4-amino-2-[[butyl(cyclopropyl)carbamoyl]amino]-4-oxobutanoic acid
CID 114005491
(2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 63718119
4-amino-2-[[cyclopropyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61194306
2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-2-methylpropanoic acid
CID 61443321

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid (CID 63717362) is (2S)-4-amino-2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid is CCCN(CC1CC1)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is WMOLKDANEWSQQS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N3O4/c1-2-5-15(7-8-3-4-8)12(19)14-9(11(17)18)6-10(13)16/h8-9H,2-7H2,1H3,(H2,13,16)(H,14,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.15, 8 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(propyl)carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 63717362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).