(2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid

C13H17BrN2O4 — CID 107826611

IUPAC(2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
SMILESCN(Cc1cccc(Br)c1)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-16(8-9-3-2-4-10(14)7-9)13(20)15-11(5-6-17)12(18)19/h2-4,7,11,17H,5-6,8H2,1H3,(H,15,20)(H,18,19)/t11-/m0/s1
InChIKeyNYHQBWSSOCFVSJ-NSHDSACASA-N
MW345.19 g/mol
LogP1.43
Rot. Bonds6

About (2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid (PubChem CID 107826611) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is (2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
PubChem CID107826611
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name(2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
SMILESCN(Cc1cccc(Br)c1)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-16(8-9-3-2-4-10(14)7-9)13(20)15-11(5-6-17)12(18)19/h2-4,7,11,17H,5-6,8H2,1H3,(H,15,20)(H,18,19)/t11-/m0/s1
InChIKeyNYHQBWSSOCFVSJ-NSHDSACASA-N
XLogP1.43
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 61417460
(2R)-2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826606
2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61416271
(2R)-4-hydroxy-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 107826201
2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61183896
(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909990
2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243644
(2R)-4-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 114005739
(2R)-2-[[2-(3-bromophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820705
2-[[benzyl(methyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81085362
(2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107826598
(2R)-2-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976178

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid (CID 107826611) is (2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid is CN(Cc1cccc(Br)c1)C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is NYHQBWSSOCFVSJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-16(8-9-3-2-4-10(14)7-9)13(20)15-11(5-6-17)12(18)19/h2-4,7,11,17H,5-6,8H2,1H3,(H,15,20)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 345.19 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107826611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).