(2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid

C9H11BClNO4 — CID 167431310

IUPAC(2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid
SMILESN[C@H](Cc1ccc(Cl)c(B(O)O)c1)C(=O)O
InChIInChI=1S/C9H11BClNO4/c11-7-2-1-5(3-6(7)10(15)16)4-8(12)9(13)14/h1-3,8,15-16H,4,12H2,(H,13,14)/t8-/m1/s1
InChIKeyQMEDDXRDQPEGOX-MRVPVSSYSA-N
MW243.46 g/mol
LogP-1.03
Rot. Bonds4

About (2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid

(2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid (PubChem CID 167431310) has the molecular formula C9H11BClNO4 and a molecular weight of 243.46 g/mol. Its IUPAC name is (2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid
PubChem CID167431310
Molecular FormulaC9H11BClNO4
Molecular Weight243.46 g/mol
Exact Mass243.05
IUPAC Name(2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid
SMILESN[C@H](Cc1ccc(Cl)c(B(O)O)c1)C(=O)O
InChIInChI=1S/C9H11BClNO4/c11-7-2-1-5(3-6(7)10(15)16)4-8(12)9(13)14/h1-3,8,15-16H,4,12H2,(H,13,14)/t8-/m1/s1
InChIKeyQMEDDXRDQPEGOX-MRVPVSSYSA-N
XLogP-1.03
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride
CID 129164688
(2R)-2-amino-3-(5-borono-2-chlorophenyl)propanoic acid
CID 167431302
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
(2S)-2-amino-3-(3-amino-4-methylphenyl)propanoic acid
CID 55297813
CID 170973569
CID 170973569
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 117115210
2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid
CID 117478260
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid?
The IUPAC name of (2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid (CID 167431310) is (2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid?
The canonical SMILES for (2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid is N[C@H](Cc1ccc(Cl)c(B(O)O)c1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid?
The InChIKey is QMEDDXRDQPEGOX-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H11BClNO4/c11-7-2-1-5(3-6(7)10(15)16)4-8(12)9(13)14/h1-3,8,15-16H,4,12H2,(H,13,14)/t8-/m1/s1.
What are the key properties of (2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid?
(2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid has a molecular weight of 243.46 g/mol, XLogP of -1.03, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid is sourced from PubChem (CID 167431310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).