(2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid

C13H18N2O4 — CID 104934154

IUPAC(2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
SMILESCN(Cc1ccccc1)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-15(9-10-5-3-2-4-6-10)13(19)14-8-7-11(16)12(17)18/h2-6,11,16H,7-9H2,1H3,(H,14,19)(H,17,18)/t11-/m0/s1
InChIKeyIDXVYVHRLPVDKK-NSHDSACASA-N
MW266.30 g/mol
LogP0.66
Rot. Bonds6

About (2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid

(2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid (PubChem CID 104934154) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
PubChem CID104934154
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
SMILESCN(Cc1ccccc1)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-15(9-10-5-3-2-4-6-10)13(19)14-8-7-11(16)12(17)18/h2-6,11,16H,7-9H2,1H3,(H,14,19)(H,17,18)/t11-/m0/s1
InChIKeyIDXVYVHRLPVDKK-NSHDSACASA-N
XLogP0.66
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 107838215
4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839795
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
4-(dimethylcarbamoylamino)-2-hydroxybutanoic acid
CID 104936189
1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118
(2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839988
2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid
CID 107839327
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
4-[[butyl(phenyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107840212
5-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 82687731
(2S)-2-hydroxy-4-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid
CID 107839522
3-amino-1-benzyl-1-methylurea
CID 43163959

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid (CID 104934154) is (2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid is CN(Cc1ccccc1)C(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is IDXVYVHRLPVDKK-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O4/c1-15(9-10-5-3-2-4-6-10)13(19)14-8-7-11(16)12(17)18/h2-6,11,16H,7-9H2,1H3,(H,14,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid?
(2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 104934154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).