(2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H20ClNO4 — CID 71310370

IUPAC(2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC[C@H](C(=O)O)[C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO4/c1-9(13(18)19)12(10-5-7-11(16)8-6-10)17-14(20)21-15(2,3)4/h5-9,12H,1-4H3,(H,17,20)(H,18,19)/t9-,12-/m0/s1
InChIKeyNGZGAVAHPCNQJR-CABZTGNLSA-N
MW313.78 g/mol
LogP3.63
Rot. Bonds4

About (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 71310370) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID71310370
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name(2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC[C@H](C(=O)O)[C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO4/c1-9(13(18)19)12(10-5-7-11(16)8-6-10)17-14(20)21-15(2,3)4/h5-9,12H,1-4H3,(H,17,20)(H,18,19)/t9-,12-/m0/s1
InChIKeyNGZGAVAHPCNQJR-CABZTGNLSA-N
XLogP3.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Amino-3-(4-chlorophenyl)propanoic acid
CID 344176
Valifenalate
CID 11338509
S2 (IR5885-acid)
CID 18427334
3-(4-Chlorophenyl)-3-(3-phenylpropanoylamino)propanoic acid
CID 4297390
3-(Carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 3783103
N-Boc-4-chloro-D-phenylalanine
CID 7018791
Prop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
CID 16759034
3-(4-Chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid
CID 3992301
(betaR)-beta-(((1,1-Dimethylethoxy)carbonyl)amino)benzenepentanoic acid
CID 7021558
(2S)-2-(((tert-butoxy)carbonyl)amino)-3-(3,4-dichlorophenyl)propanoic acid
CID 2734501
2-(((Tert-butoxy)carbonyl)amino)-2-(4-chlorophenyl)acetic acid
CID 2756781
3-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 2756815

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 71310370) is (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C[C@H](C(=O)O)[C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is NGZGAVAHPCNQJR-CABZTGNLSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-9(13(18)19)12(10-5-7-11(16)8-6-10)17-14(20)21-15(2,3)4/h5-9,12H,1-4H3,(H,17,20)(H,18,19)/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 313.78 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 71310370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).