(2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid

C11H13BrN2O4 — CID 107840754

IUPAC(2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCc1ccc(Br)c(NC(=O)NC[C@H](O)C(=O)O)c1
InChIInChI=1S/C11H13BrN2O4/c1-6-2-3-7(12)8(4-6)14-11(18)13-5-9(15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,13,14,18)/t9-/m0/s1
InChIKeyGHDIZQSUUVWBFS-VIFPVBQESA-N
MW317.14 g/mol
LogP1.32
Rot. Bonds4

About (2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid

(2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid (PubChem CID 107840754) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is (2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
PubChem CID107840754
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name(2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCc1ccc(Br)c(NC(=O)NC[C@H](O)C(=O)O)c1
InChIInChI=1S/C11H13BrN2O4/c1-6-2-3-7(12)8(4-6)14-11(18)13-5-9(15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,13,14,18)/t9-/m0/s1
InChIKeyGHDIZQSUUVWBFS-VIFPVBQESA-N
XLogP1.32
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840607
2-[(2-bromo-5-methylphenyl)carbamoylamino]acetic acid
CID 82767167
(2S,3R)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966496
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid
CID 82766171
3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167165
4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499045
1-(2-bromo-5-methylphenyl)-3-propan-2-ylurea
CID 82706454
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
3-[(2-bromo-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107792120
2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid
CID 82747545
1-(2-bromo-5-methylphenyl)-3-phenylurea
CID 82707314
2-hydroxy-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 66167337

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid (CID 107840754) is (2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid is Cc1ccc(Br)c(NC(=O)NC[C@H](O)C(=O)O)c1.
What is the InChIKey of (2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is GHDIZQSUUVWBFS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-6-2-3-7(12)8(4-6)14-11(18)13-5-9(15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,13,14,18)/t9-/m0/s1.
What are the key properties of (2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 317.14 g/mol, XLogP of 1.32, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107840754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).