(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid

C11H13BrN2O3 — CID 107576611

IUPAC(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
SMILESCc1cc(Br)cc(NC(=O)N[C@H](C)C(=O)O)c1
InChIInChI=1S/C11H13BrN2O3/c1-6-3-8(12)5-9(4-6)14-11(17)13-7(2)10(15)16/h3-5,7H,1-2H3,(H,15,16)(H2,13,14,17)/t7-/m1/s1
InChIKeyLSOHJEYPQPWCLC-SSDOTTSWSA-N
MW301.14 g/mol
LogP2.35
Rot. Bonds3

About (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid

(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid (PubChem CID 107576611) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
PubChem CID107576611
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
SMILESCc1cc(Br)cc(NC(=O)N[C@H](C)C(=O)O)c1
InChIInChI=1S/C11H13BrN2O3/c1-6-3-8(12)5-9(4-6)14-11(17)13-7(2)10(15)16/h3-5,7H,1-2H3,(H,15,16)(H2,13,14,17)/t7-/m1/s1
InChIKeyLSOHJEYPQPWCLC-SSDOTTSWSA-N
XLogP2.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576590
3-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576596
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 82860111
1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547
4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576529
1-(3,5-dimethylphenyl)-3-propan-2-ylurea
CID 4054179
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191039
(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid
CID 54991355
N-(3,5-dimethylphenyl)-2-(phenylcarbamoylamino)propanamide
CID 51159202
3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576602
2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576585
4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107584192

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid (CID 107576611) is (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid is Cc1cc(Br)cc(NC(=O)N[C@H](C)C(=O)O)c1.
What is the InChIKey of (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid?
The InChIKey is LSOHJEYPQPWCLC-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-6-3-8(12)5-9(4-6)14-11(17)13-7(2)10(15)16/h3-5,7H,1-2H3,(H,15,16)(H2,13,14,17)/t7-/m1/s1.
What are the key properties of (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid?
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 107576611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).