(2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid

C10H11BrN2O4 — CID 107838136

IUPAC(2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)Nc1ccc(Br)cc1
InChIInChI=1S/C10H11BrN2O4/c11-6-1-3-7(4-2-6)13-10(17)12-5-8(14)9(15)16/h1-4,8,14H,5H2,(H,15,16)(H2,12,13,17)/t8-/m0/s1
InChIKeyVFVFTIRSSPERLQ-QMMMGPOBSA-N
MW303.11 g/mol
LogP1.02
Rot. Bonds4

About (2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid

(2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid (PubChem CID 107838136) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is (2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid
PubChem CID107838136
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Name(2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)Nc1ccc(Br)cc1
InChIInChI=1S/C10H11BrN2O4/c11-6-1-3-7(4-2-6)13-10(17)12-5-8(14)9(15)16/h1-4,8,14H,5H2,(H,15,16)(H2,12,13,17)/t8-/m0/s1
InChIKeyVFVFTIRSSPERLQ-QMMMGPOBSA-N
XLogP1.02
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-acetylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166879
3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167165
3-[(4-ethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167760
4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072595
(2S)-2-hydroxy-3-[(6-methyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 107840624
1-(4-bromophenyl)-3-[(2R)-2-cyanopropyl]urea
CID 95975275
(2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838042
3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167135
1-(4-bromophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110890281
(2S)-2-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]propanoic acid
CID 107840757
(2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840607
2-hydroxy-3-[(5-methyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 107586007

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid (CID 107838136) is (2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid is O=C(NC[C@H](O)C(=O)O)Nc1ccc(Br)cc1.
What is the InChIKey of (2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is VFVFTIRSSPERLQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c11-6-1-3-7(4-2-6)13-10(17)12-5-8(14)9(15)16/h1-4,8,14H,5H2,(H,15,16)(H2,12,13,17)/t8-/m0/s1.
What are the key properties of (2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 303.11 g/mol, XLogP of 1.02, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107838136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).