(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid

C11H13BrN2O4 — CID 80756236

IUPAC(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(NCc1cccc(Br)c1)N[C@H](CO)C(=O)O
InChIInChI=1S/C11H13BrN2O4/c12-8-3-1-2-7(4-8)5-13-11(18)14-9(6-15)10(16)17/h1-4,9,15H,5-6H2,(H,16,17)(H2,13,14,18)/t9-/m1/s1
InChIKeyJBLSXZQGXJRREQ-SECBINFHSA-N
MW317.14 g/mol
LogP0.69
Rot. Bonds5

About (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid

(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid (PubChem CID 80756236) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
PubChem CID80756236
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(NCc1cccc(Br)c1)N[C@H](CO)C(=O)O
InChIInChI=1S/C11H13BrN2O4/c12-8-3-1-2-7(4-8)5-13-11(18)14-9(6-15)10(16)17/h1-4,9,15H,5-6H2,(H,16,17)(H2,13,14,18)/t9-/m1/s1
InChIKeyJBLSXZQGXJRREQ-SECBINFHSA-N
XLogP0.69
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676
2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 62533963
(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 29030929
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 30070773
2-[(3-bromophenyl)methylcarbamoylamino]acetic acid
CID 16781261
2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 55596529
5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 82848910
2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 106900478
1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea
CID 60601402
N-[4-[(3-bromophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898790

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid (CID 80756236) is (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid is O=C(NCc1cccc(Br)c1)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is JBLSXZQGXJRREQ-SECBINFHSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c12-8-3-1-2-7(4-8)5-13-11(18)14-9(6-15)10(16)17/h1-4,9,15H,5-6H2,(H,16,17)(H2,13,14,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid?
(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 317.14 g/mol, XLogP of 0.69, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80756236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).