methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate

C13H16ClNO4 — CID 46900288

IUPACmethyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
SMILESCCOC(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)OC
InChIInChI=1S/C13H16ClNO4/c1-3-19-13(17)15-11(12(16)18-2)8-9-5-4-6-10(14)7-9/h4-7,11H,3,8H2,1-2H3,(H,15,17)/t11-/m0/s1
InChIKeyUZNIEDZZOHYLTC-NSHDSACASA-N
MW285.73 g/mol
LogP2.17
Rot. Bonds5

About methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate

methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate (PubChem CID 46900288) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
PubChem CID46900288
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Namemethyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
SMILESCCOC(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)OC
InChIInChI=1S/C13H16ClNO4/c1-3-19-13(17)15-11(12(16)18-2)8-9-5-4-6-10(14)7-9/h4-7,11H,3,8H2,1-2H3,(H,15,17)/t11-/m0/s1
InChIKeyUZNIEDZZOHYLTC-NSHDSACASA-N
XLogP2.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 11001050
methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate
CID 86276354
methyl (2S)-2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate
CID 156883884
methyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate
CID 175380106
ethyl N-(1-hydrazinyl-1-oxo-3-phenylpropan-2-yl)carbamate
CID 102520251
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-(3-fluorophenyl)propanoic acid
CID 156884176
methyl 2-amino-6-(3-chlorophenyl)-5-methylhexanoate
CID 174512826

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate (CID 46900288) is methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate is CCOC(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate?
The InChIKey is UZNIEDZZOHYLTC-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-3-19-13(17)15-11(12(16)18-2)8-9-5-4-6-10(14)7-9/h4-7,11H,3,8H2,1-2H3,(H,15,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate?
methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate has a molecular weight of 285.73 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate is sourced from PubChem (CID 46900288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).