(2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid

C14H18BrNO3 — CID 119370013

IUPAC(2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid
SMILESCCC(Cc1ccccc1Br)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C14H18BrNO3/c1-3-10(13(17)16-9(2)14(18)19)8-11-6-4-5-7-12(11)15/h4-7,9-10H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9-,10?/m1/s1
InChIKeyQPPJKVFRXWTRNN-YHMJZVADSA-N
MW328.21 g/mol
LogP2.61
Rot. Bonds6

About (2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid

(2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid (PubChem CID 119370013) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid
PubChem CID119370013
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid
SMILESCCC(Cc1ccccc1Br)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C14H18BrNO3/c1-3-10(13(17)16-9(2)14(18)19)8-11-6-4-5-7-12(11)15/h4-7,9-10H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9-,10?/m1/s1
InChIKeyQPPJKVFRXWTRNN-YHMJZVADSA-N
XLogP2.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromophenyl)methyl]-4-methylhexanoic acid
CID 63401905
N-(3-amino-2-methylpropyl)-2-[(2-bromophenyl)methyl]butanamide
CID 119996342
N-(3-amino-2-methylpropyl)-2-[(2-bromophenyl)methyl]butanamide;hydrochloride
CID 119996341
N-(2-amino-1-cyclopropylethyl)-2-[(2-bromophenyl)methyl]butanamide;hydrochloride
CID 119614689
2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride
CID 67084816
2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid
CID 103984138
N-[2-(4-aminophenyl)ethyl]-2-[(2-bromophenyl)methyl]butanamide;hydrochloride
CID 119548358
2-[(2-bromophenyl)methyl]-N-ethyl-N-(2-hydroxyethyl)butanamide
CID 109468194
(Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid
CID 106439362
N-(6-amino-3-pyridinyl)-2-[(2-bromophenyl)methyl]butanamide
CID 119515590
2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156757857
(2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid
CID 120510398

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid (CID 119370013) is (2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid is CCC(Cc1ccccc1Br)C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid?
The InChIKey is QPPJKVFRXWTRNN-YHMJZVADSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-3-10(13(17)16-9(2)14(18)19)8-11-6-4-5-7-12(11)15/h4-7,9-10H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9-,10?/m1/s1.
What are the key properties of (2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid?
(2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid is sourced from PubChem (CID 119370013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).