(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

C13H14ClNO5 — CID 87094408

IUPAC(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@@](CC(=O)Cl)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H14ClNO5/c1-13(11(17)18,7-10(14)16)15-12(19)20-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,15,19)(H,17,18)/t13-/m0/s1
InChIKeyDPEOWJNSYNCQPD-ZDUSSCGKSA-N
MW299.71 g/mol
LogP1.91
Rot. Bonds6

About (2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 87094408) has the molecular formula C13H14ClNO5 and a molecular weight of 299.71 g/mol. Its IUPAC name is (2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID87094408
Molecular FormulaC13H14ClNO5
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@@](CC(=O)Cl)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H14ClNO5/c1-13(11(17)18,7-10(14)16)15-12(19)20-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,15,19)(H,17,18)/t13-/m0/s1
InChIKeyDPEOWJNSYNCQPD-ZDUSSCGKSA-N
XLogP1.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
(2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66660816
benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
CID 104701636
methyl (3R)-3-methyl-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 118284148
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate
CID 170047674
(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 146168448
benzyl N-[(2R)-1-(tert-butylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11152854
ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate
CID 86743096
methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 167527436
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228

Frequently Asked Questions

What is the IUPAC name of (2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (CID 87094408) is (2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is C[C@@](CC(=O)Cl)(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is DPEOWJNSYNCQPD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14ClNO5/c1-13(11(17)18,7-10(14)16)15-12(19)20-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,15,19)(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 299.71 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 87094408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).