(2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid

C17H24ClNO4 — CID 59564929

IUPAC(2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(C[C@@H](C(=O)O)c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClNO4/c1-11(2)19(16(22)23-17(3,4)5)10-14(15(20)21)12-6-8-13(18)9-7-12/h6-9,11,14H,10H2,1-5H3,(H,20,21)/t14-/m1/s1
InChIKeyGQWRBNJRKSPGTF-CQSZACIVSA-N
MW341.84 g/mol
LogP4.15
Rot. Bonds5

About (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid

(2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid (PubChem CID 59564929) has the molecular formula C17H24ClNO4 and a molecular weight of 341.84 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid
PubChem CID59564929
Molecular FormulaC17H24ClNO4
Molecular Weight341.84 g/mol
Exact Mass341.14
IUPAC Name(2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(C[C@@H](C(=O)O)c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClNO4/c1-11(2)19(16(22)23-17(3,4)5)10-14(15(20)21)12-6-8-13(18)9-7-12/h6-9,11,14H,10H2,1-5H3,(H,20,21)/t14-/m1/s1
InChIKeyGQWRBNJRKSPGTF-CQSZACIVSA-N
XLogP4.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2E)-3-((tert-butoxycarbonyl)(propan-2-yl)amino)-2-(4-chlorophenyl)prop-2-enoic acid
CID 89905140
Boc-(S)-3-Amino-4-(4-chloro-phenyl)-butyric acid
CID 2761571
Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic acid
CID 2761722
1-(tert-Butoxycarbonyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 2762112
4-(tert-Butoxycarbonylamino)-3-(4-chlorophenyl)butanoic acid
CID 13100840
1-((Tert-butoxy)carbonyl)-3-(4-chlorophenyl)piperidine-4-carboxylic acid
CID 22228422
3-(((Tert-butoxy)carbonyl)amino)-2-(4-chlorophenyl)propanoic acid
CID 44607837
1-tert-Butyl 4-methyl 4-(4-chlorophenyl)piperidine-1,4-dicarboxylate
CID 49760245
(2S, 3S)-3-(Boc-amino)-2-methyl-3-(4-chlorophenyl)propionic acid
CID 71310370
3-(((Tert-butoxy)carbonyl)amino)-2-(2-chlorophenyl)propanoic acid
CID 137698924
1-[(Tert-butoxy)carbonyl]-3-[(2-chlorophenyl)methyl]azetidine-3-carboxylic acid
CID 178200096
1-[(Tert-butoxy)carbonyl]-3-[(4-chlorophenyl)methyl]azetidine-3-carboxylic acid
CID 178200099

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid (CID 59564929) is (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid is CC(C)N(C[C@@H](C(=O)O)c1ccc(Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid?
The InChIKey is GQWRBNJRKSPGTF-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24ClNO4/c1-11(2)19(16(22)23-17(3,4)5)10-14(15(20)21)12-6-8-13(18)9-7-12/h6-9,11,14H,10H2,1-5H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid?
(2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid has a molecular weight of 341.84 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 59564929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).