2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C13H16ClNO4 — CID 2756781

IUPAC2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)
InChIKeyZZONJNNLTAGSHB-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.99
Rot. Bonds3

About 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 2756781) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID2756781
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)
InChIKeyZZONJNNLTAGSHB-UHFFFAOYSA-N
XLogP2.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Benzeneacetic acid, alpha-amino-4-chloro-
CID 587821
S2 (IR5885-acid)
CID 18427334
(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid
CID 2755953
(2S)-2-(((tert-butoxy)carbonyl)amino)-2-phenylacetic acid
CID 11010409
N-[(4-chlorophenyl)carbonyl]norleucine
CID 658554
2-(4-Chlorophenyl)-2-(dimethylamino)acetic acid
CID 242172
N-Boc-4-chloro-D-phenylalanine
CID 7018791
2-(((Tert-butoxy)carbonyl)amino)-2-phenylacetic acid
CID 571805
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 42628231
(2S)-2-amino-2-(4-chlorophenyl)acetic acid
CID 738019
(r)-2-Amino-2-(4-chlorophenyl)acetic acid
CID 738020
(2S)-2-(((tert-butoxy)carbonyl)amino)-2-(4-fluorophenyl)acetic acid
CID 2734497

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 2756781) is 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is ZZONJNNLTAGSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 285.73 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 2756781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).