(2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid

C17H24ClNO4 — CID 156758993

IUPAC(2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
SMILESCC[C@@H](c1cccc(Cl)c1)[C@@H](CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H24ClNO4/c1-5-13(11-7-6-8-12(18)9-11)14(15(20)21)10-19-16(22)23-17(2,3)4/h6-9,13-14H,5,10H2,1-4H3,(H,19,22)(H,20,21)/t13-,14+/m0/s1
InChIKeyGHIGCGZTCRAFLM-UONOGXRCSA-N
MW341.84 g/mol
LogP4.06
Rot. Bonds6

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

(2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid (PubChem CID 156758993) has the molecular formula C17H24ClNO4 and a molecular weight of 341.84 g/mol. Its IUPAC name is (2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
PubChem CID156758993
Molecular FormulaC17H24ClNO4
Molecular Weight341.84 g/mol
Exact Mass341.14
IUPAC Name(2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
SMILESCC[C@@H](c1cccc(Cl)c1)[C@@H](CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H24ClNO4/c1-5-13(11-7-6-8-12(18)9-11)14(15(20)21)10-19-16(22)23-17(2,3)4/h6-9,13-14H,5,10H2,1-4H3,(H,19,22)(H,20,21)/t13-,14+/m0/s1
InChIKeyGHIGCGZTCRAFLM-UONOGXRCSA-N
XLogP4.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid with MolForge

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Related Compounds

3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120
methyl 3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146289126
tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate
CID 107250522
tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate
CID 169245468
tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate
CID 83924561
tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate
CID 107257333
2-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanedioic acid
CID 119053739
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445020
chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate
CID 142462213
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
CID 110452782

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid?
The IUPAC name of (2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid (CID 156758993) is (2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid.
What is the SMILES notation for (2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid?
The canonical SMILES for (2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid is CC[C@@H](c1cccc(Cl)c1)[C@@H](CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid?
The InChIKey is GHIGCGZTCRAFLM-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24ClNO4/c1-5-13(11-7-6-8-12(18)9-11)14(15(20)21)10-19-16(22)23-17(2,3)4/h6-9,13-14H,5,10H2,1-4H3,(H,19,22)(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid?
(2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid has a molecular weight of 341.84 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid is sourced from PubChem (CID 156758993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).