benzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate

C13H16ClNO4 — CID 141463204

IUPACbenzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate
SMILESCC(Cl)OC(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16ClNO4/c1-9(15-13(17)19-10(2)14)12(16)18-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,17)/t9-,10?/m0/s1
InChIKeyYJIDLWIDEUZGQY-RGURZIINSA-N
MW285.73 g/mol
LogP2.43
Rot. Bonds5

About benzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate

benzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate (PubChem CID 141463204) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is benzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate
PubChem CID141463204
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Namebenzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate
SMILESCC(Cl)OC(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16ClNO4/c1-9(15-13(17)19-10(2)14)12(16)18-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,17)/t9-,10?/m0/s1
InChIKeyYJIDLWIDEUZGQY-RGURZIINSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
(2-amino-2-oxoethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 15612755
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate
CID 22826710
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate?
The IUPAC name of benzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate (CID 141463204) is benzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate is CC(Cl)OC(=O)N[C@@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate?
The InChIKey is YJIDLWIDEUZGQY-RGURZIINSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-9(15-13(17)19-10(2)14)12(16)18-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,17)/t9-,10?/m0/s1.
What are the key properties of benzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate?
benzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate has a molecular weight of 285.73 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate is sourced from PubChem (CID 141463204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).