(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid

C12H15BrN2O3 — CID 82766171

IUPAC(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)Nc1cc(C)ccc1Br)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-3-9(11(16)17)14-12(18)15-10-6-7(2)4-5-8(10)13/h4-6,9H,3H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyPVURLBKDIKEWNV-VIFPVBQESA-N
MW315.17 g/mol
LogP2.74
Rot. Bonds4

About (2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid

(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid (PubChem CID 82766171) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid
PubChem CID82766171
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)Nc1cc(C)ccc1Br)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-3-9(11(16)17)14-12(18)15-10-6-7(2)4-5-8(10)13/h4-6,9H,3H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyPVURLBKDIKEWNV-VIFPVBQESA-N
XLogP2.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid
CID 82747545
(2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid
CID 114260779
2-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187462
1-(2-bromo-5-methylphenyl)-3-propan-2-ylurea
CID 82706454
(2S,3R)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966496
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid
CID 61182819
(2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid
CID 103416237
(2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840754
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid (CID 82766171) is (2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid is CC[C@H](NC(=O)Nc1cc(C)ccc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid?
The InChIKey is PVURLBKDIKEWNV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-3-9(11(16)17)14-12(18)15-10-6-7(2)4-5-8(10)13/h4-6,9H,3H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid?
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 82766171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).