2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid

C9H15N3O4 — CID 61184178

IUPAC2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N(C)CCC#N)C(=O)O
InChIInChI=1S/C9H15N3O4/c1-6(13)7(8(14)15)11-9(16)12(2)5-3-4-10/h6-7,13H,3,5H2,1-2H3,(H,11,16)(H,14,15)
InChIKeyNVZVGMQJNRLODJ-UHFFFAOYSA-N
MW229.24 g/mol
LogP-0.62
Rot. Bonds5

About 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid

2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid (PubChem CID 61184178) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid
PubChem CID61184178
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N(C)CCC#N)C(=O)O
InChIInChI=1S/C9H15N3O4/c1-6(13)7(8(14)15)11-9(16)12(2)5-3-4-10/h6-7,13H,3,5H2,1-2H3,(H,11,16)(H,14,15)
InChIKeyNVZVGMQJNRLODJ-UHFFFAOYSA-N
XLogP-0.62
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 54997021
(2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid
CID 104966438
2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-cyclopropylacetic acid
CID 62710183
3-hydroxy-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid
CID 63859003
(2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 63286518
(2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid
CID 83194395
(2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid
CID 54997515
(2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 63701166
(2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 104965970
(2R)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 79010163
2-[bis(2-methoxyethyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61418747
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 61420344

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid (CID 61184178) is 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)N(C)CCC#N)C(=O)O.
What is the InChIKey of 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is NVZVGMQJNRLODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-6(13)7(8(14)15)11-9(16)12(2)5-3-4-10/h6-7,13H,3,5H2,1-2H3,(H,11,16)(H,14,15).
What are the key properties of 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid?
2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 229.24 g/mol, XLogP of -0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 61184178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).