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

C14H18ClNO4 — CID 167311450

IUPAC(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@](C)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO4/c1-13(2,3)20-12(19)16-14(4,11(17)18)9-5-7-10(15)8-6-9/h5-8H,1-4H3,(H,16,19)(H,17,18)/t14-/m0/s1
InChIKeyKRQDYFCBRKUYJY-AWEZNQCLSA-N
MW299.75 g/mol
LogP3.16
Rot. Bonds3

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

(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 167311450) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID167311450
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@](C)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO4/c1-13(2,3)20-12(19)16-14(4,11(17)18)9-5-7-10(15)8-6-9/h5-8H,1-4H3,(H,16,19)(H,17,18)/t14-/m0/s1
InChIKeyKRQDYFCBRKUYJY-AWEZNQCLSA-N
XLogP3.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-Boc-4-chloro-D-phenylalanine
CID 7018791
2-(((Tert-butoxy)carbonyl)amino)-2-(4-chlorophenyl)acetic acid
CID 2756781
(S)-2-(Boc-amino)-2-phenylpropanoic acid
CID 13678038
2-amino-2-(4-chlorophenyl)propanoic Acid
CID 3847762
N-Boc-(2'-Chlorophenyl)glycine
CID 2756779
2-{[(Tert-butoxy)carbonyl]amino}-2-(3-chlorophenyl)acetic acid
CID 2756780
Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic acid
CID 2761722
2-(((Tert-butoxy)carbonyl)amino)-2-(3-chloro-4-fluorophenyl)acetic acid
CID 3564185
2-(((Tert-butoxy)carbonyl)amino)-3-(4-chlorophenyl)propanoic acid
CID 4164897
2-(4-Chlorophenyl)-2-(methylamino)acetic acid
CID 10856486
2-(((Tert-butoxy)carbonyl)amino)-2-phenylpropanoic acid
CID 13678037
2-(((Tert-butoxy)carbonyl)amino)-2-(3,5-dichlorophenyl)acetic acid
CID 22309181

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 167311450) is (2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@](C)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is KRQDYFCBRKUYJY-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-13(2,3)20-12(19)16-14(4,11(17)18)9-5-7-10(15)8-6-9/h5-8H,1-4H3,(H,16,19)(H,17,18)/t14-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 299.75 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 167311450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).