[(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium

C13H18ClN2O3+ — CID 8637164

IUPAC[(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
SMILESCOC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O3/c1-8(10-4-6-11(14)7-5-10)15-9(2)12(17)16-13(18)19-3/h4-9,15H,1-3H3,(H,16,17,18)/p+1/t8-,9+/m0/s1
InChIKeyHMUVRLDZFGXDFK-DTWKUNHWSA-O
MW285.75 g/mol
LogP1.24
Rot. Bonds4

About [(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium

[(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium (PubChem CID 8637164) has the molecular formula C13H18ClN2O3+ and a molecular weight of 285.75 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
PubChem CID8637164
Molecular FormulaC13H18ClN2O3+
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC Name[(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
SMILESCOC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O3/c1-8(10-4-6-11(14)7-5-10)15-9(2)12(17)16-13(18)19-3/h4-9,15H,1-3H3,(H,16,17,18)/p+1/t8-,9+/m0/s1
InChIKeyHMUVRLDZFGXDFK-DTWKUNHWSA-O
XLogP1.24
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium 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

[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8638799
[(1S)-1-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8599390
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9451661
[(1R)-1-(4-chlorophenyl)ethyl]-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]azanium
CID 8635750
[(1R)-1-(4-bromophenyl)propyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8643637
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
CID 9334846
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 8641282
[(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
CID 8637678
[(S)-furan-2-yl(phenyl)methyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8756395
[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8998517
(3R)-3-(4-chlorophenyl)butan-2-one
CID 90139633
(3S)-3-(4-chlorophenyl)butan-2-one
CID 94841773

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium (CID 8637164) is [(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium is COC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is HMUVRLDZFGXDFK-DTWKUNHWSA-O. The full InChI is InChI=1S/C13H17ClN2O3/c1-8(10-4-6-11(14)7-5-10)15-9(2)12(17)16-13(18)19-3/h4-9,15H,1-3H3,(H,16,17,18)/p+1/t8-,9+/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium?
[(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 285.75 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8637164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).