(3S)-3-amino-4-(2-bromophenyl)butanoic acid;hydrochloride

C10H13BrClNO2 — CID 2761585

IUPAC(3S)-3-amino-4-(2-bromophenyl)butanoic acid;hydrochloride
SMILESCl.N[C@H](CC(=O)O)Cc1ccccc1Br
InChIInChI=1S/C10H12BrNO2.ClH/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14;/h1-4,8H,5-6,12H2,(H,13,14);1H/t8-;/m0./s1
InChIKeyCKWDUSDZVLBMMD-QRPNPIFTSA-N
MW294.58 g/mol
LogP2.22
Rot. Bonds4

About (3S)-3-amino-4-(2-bromophenyl)butanoic acid;hydrochloride

(3S)-3-amino-4-(2-bromophenyl)butanoic acid;hydrochloride (PubChem CID 2761585) has the molecular formula C10H13BrClNO2 and a molecular weight of 294.58 g/mol. Its IUPAC name is (3S)-3-amino-4-(2-bromophenyl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-4-(2-bromophenyl)butanoic acid;hydrochloride
PubChem CID2761585
Molecular FormulaC10H13BrClNO2
Molecular Weight294.58 g/mol
Exact Mass292.98
IUPAC Name(3S)-3-amino-4-(2-bromophenyl)butanoic acid;hydrochloride
SMILESCl.N[C@H](CC(=O)O)Cc1ccccc1Br
InChIInChI=1S/C10H12BrNO2.ClH/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14;/h1-4,8H,5-6,12H2,(H,13,14);1H/t8-;/m0./s1
InChIKeyCKWDUSDZVLBMMD-QRPNPIFTSA-N
XLogP2.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.58
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(2-bromophenyl)butanoic acid;hydrochloride?
The IUPAC name of (3S)-3-amino-4-(2-bromophenyl)butanoic acid;hydrochloride (CID 2761585) is (3S)-3-amino-4-(2-bromophenyl)butanoic acid;hydrochloride.
What is the SMILES notation for (3S)-3-amino-4-(2-bromophenyl)butanoic acid;hydrochloride?
The canonical SMILES for (3S)-3-amino-4-(2-bromophenyl)butanoic acid;hydrochloride is Cl.N[C@H](CC(=O)O)Cc1ccccc1Br.
What is the InChIKey of (3S)-3-amino-4-(2-bromophenyl)butanoic acid;hydrochloride?
The InChIKey is CKWDUSDZVLBMMD-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H12BrNO2.ClH/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14;/h1-4,8H,5-6,12H2,(H,13,14);1H/t8-;/m0./s1.
What are the key properties of (3S)-3-amino-4-(2-bromophenyl)butanoic acid;hydrochloride?
(3S)-3-amino-4-(2-bromophenyl)butanoic acid;hydrochloride has a molecular weight of 294.58 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(2-bromophenyl)butanoic acid;hydrochloride is sourced from PubChem (CID 2761585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).