(2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid

C17H25ClN2O3 — CID 122100106

IUPAC(2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCCC(NC(=O)CN[C@H](C(=O)O)[C@@H](C)CC)c1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN2O3/c1-4-11(3)16(17(22)23)19-10-15(21)20-14(5-2)12-6-8-13(18)9-7-12/h6-9,11,14,16,19H,4-5,10H2,1-3H3,(H,20,21)(H,22,23)/t11-,14?,16-/m0/s1
InChIKeyARXJNVRGWGFTCS-IPGJNNTFSA-N
MW340.85 g/mol
LogP3.00
Rot. Bonds9

About (2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122100106) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122100106
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name(2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCCC(NC(=O)CN[C@H](C(=O)O)[C@@H](C)CC)c1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN2O3/c1-4-11(3)16(17(22)23)19-10-15(21)20-14(5-2)12-6-8-13(18)9-7-12/h6-9,11,14,16,19H,4-5,10H2,1-3H3,(H,20,21)(H,22,23)/t11-,14?,16-/m0/s1
InChIKeyARXJNVRGWGFTCS-IPGJNNTFSA-N
XLogP3.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497036
N-[1-(4-chlorophenyl)propyl]-3-phenylbutanamide
CID 24613384
(2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099946
2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid
CID 14259258
N-[2-[[(1S)-1-(4-chlorophenyl)propyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 41490453
N-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-2-phenylacetamide
CID 17450177
3-amino-N-[1-(4-chlorophenyl)propyl]propanamide;hydrochloride
CID 119276743
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium
CID 8636252
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid
CID 61172556
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium
CID 8636263
(2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid
CID 62304220

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122100106) is (2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid is CCC(NC(=O)CN[C@H](C(=O)O)[C@@H](C)CC)c1ccc(Cl)cc1.
What is the InChIKey of (2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is ARXJNVRGWGFTCS-IPGJNNTFSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-4-11(3)16(17(22)23)19-10-15(21)20-14(5-2)12-6-8-13(18)9-7-12/h6-9,11,14,16,19H,4-5,10H2,1-3H3,(H,20,21)(H,22,23)/t11-,14?,16-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 340.85 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122100106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).