(2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

C15H20ClNO4 — CID 95383620

IUPAC(2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](C(=O)O)[C@@H](N)Cc1ccccc1Cl
InChIInChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)12(13(18)19)11(17)8-9-6-4-5-7-10(9)16/h4-7,11-12H,8,17H2,1-3H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyJCKXGQXIPOVACU-NWDGAFQWSA-N
MW313.78 g/mol
LogP2.25
Rot. Bonds5

About (2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

(2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (PubChem CID 95383620) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
PubChem CID95383620
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name(2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](C(=O)O)[C@@H](N)Cc1ccccc1Cl
InChIInChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)12(13(18)19)11(17)8-9-6-4-5-7-10(9)16/h4-7,11-12H,8,17H2,1-3H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyJCKXGQXIPOVACU-NWDGAFQWSA-N
XLogP2.25
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383619
(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95475905
tert-butyl (2S)-2-amino-3-(2-chlorophenyl)propanoate
CID 54222459
(2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 95475888
(2S)-3-amino-4-(2-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923903
(2R,3R)-3-amino-4-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95476134
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83138130
(2S)-3-amino-4-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 57349754
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 67497383

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The IUPAC name of (2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (CID 95383620) is (2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The canonical SMILES for (2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is CC(C)(C)OC(=O)[C@@H](C(=O)O)[C@@H](N)Cc1ccccc1Cl.
What is the InChIKey of (2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The InChIKey is JCKXGQXIPOVACU-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)12(13(18)19)11(17)8-9-6-4-5-7-10(9)16/h4-7,11-12H,8,17H2,1-3H3,(H,18,19)/t11-,12+/m0/s1.
What are the key properties of (2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
(2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is sourced from PubChem (CID 95383620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).