[(1S)-1-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium

C13H18ClN2O3+ — CID 8599390

IUPAC[(1S)-1-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
SMILESCOC(=O)NC(=O)[C@H](C)[NH2+][C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-8(10-5-4-6-11(14)7-10)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
InChIKeyZMYYLPHYBSFVBN-IUCAKERBSA-O
MW285.75 g/mol
LogP1.24
Rot. Bonds4

About [(1S)-1-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium

[(1S)-1-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium (PubChem CID 8599390) has the molecular formula C13H18ClN2O3+ and a molecular weight of 285.75 g/mol. Its IUPAC name is [(1S)-1-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
PubChem CID8599390
Molecular FormulaC13H18ClN2O3+
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC Name[(1S)-1-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
SMILESCOC(=O)NC(=O)[C@H](C)[NH2+][C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-8(10-5-4-6-11(14)7-10)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
InChIKeyZMYYLPHYBSFVBN-IUCAKERBSA-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-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

[(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl]-[(1R)-1-(3-chlorophenyl)ethyl]azanium
CID 8599214
[(S)-furan-2-yl(phenyl)methyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8756395
[(1R)-1-(3-chlorophenyl)ethyl]-[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl]azanium
CID 9307429
1-(3-chlorophenyl)-2-methoxy-2-oxoethanediazonium
CID 175456753
[2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium
CID 9331327
[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 2576614
[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-(3-chlorophenyl)ethyl]azanium
CID 9331163
1-(3-chlorophenyl)ethyl N-(2-chloro-2-methylpropanoyl)carbamate
CID 165130700
(2S)-2-[2-(3-chlorophenyl)propanoylamino]propanoic acid
CID 119943058
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide
CID 81372048
1-chloro-3-(1-methoxyethyl)benzene
CID 19931374

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1S)-1-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium (CID 8599390) is [(1S)-1-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1S)-1-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1S)-1-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium is COC(=O)NC(=O)[C@H](C)[NH2+][C@@H](C)c1cccc(Cl)c1.
What is the InChIKey of [(1S)-1-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is ZMYYLPHYBSFVBN-IUCAKERBSA-O. The full InChI is InChI=1S/C13H17ClN2O3/c1-8(10-5-4-6-11(14)7-10)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-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium?
[(1S)-1-(3-chlorophenyl)ethyl]-[(2S)-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-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8599390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).