(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid

C13H17BrN2O3 — CID 30070773

IUPAC(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-8(2)11(12(17)18)16-13(19)15-7-9-4-3-5-10(14)6-9/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyZVJBZYZIVZDKHW-NSHDSACASA-N
MW329.19 g/mol
LogP2.36
Rot. Bonds5

About (2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid

(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 30070773) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
PubChem CID30070773
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-8(2)11(12(17)18)16-13(19)15-7-9-4-3-5-10(14)6-9/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyZVJBZYZIVZDKHW-NSHDSACASA-N
XLogP2.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 55596529
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 947246
(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 80756236
5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 82848910
2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61416271
2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 43438676
(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 29030929
(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 103995681
2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid
CID 5005575
(2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid
CID 119368324
2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845747

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid (CID 30070773) is (2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)NCc1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is ZVJBZYZIVZDKHW-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8(2)11(12(17)18)16-13(19)15-7-9-4-3-5-10(14)6-9/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 30070773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).