benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate

C14H17ClN2O4 — CID 118798323

IUPACbenzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CCl
InChIInChI=1S/C14H17ClN2O4/c1-10(13(19)16-8-12(18)7-15)17-14(20)21-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,16,19)(H,17,20)/t10-/m0/s1
InChIKeyNOEXDCVLDWYOTB-JTQLQIEISA-N
MW312.75 g/mol
LogP1.23
Rot. Bonds7

About benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 118798323) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID118798323
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Namebenzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CCl
InChIInChI=1S/C14H17ClN2O4/c1-10(13(19)16-8-12(18)7-15)17-14(20)21-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,16,19)(H,17,20)/t10-/m0/s1
InChIKeyNOEXDCVLDWYOTB-JTQLQIEISA-N
XLogP1.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
CID 20833192
5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid
CID 16760474
3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate
CID 67664109
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
(3S)-4-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoic acid
CID 101067585
hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium
CID 57082591
benzyl N-[(2S)-1-(methoxymethylamino)-1-oxopropan-2-yl]carbamate
CID 14333276
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate (CID 118798323) is benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CCl.
What is the InChIKey of benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is NOEXDCVLDWYOTB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-10(13(19)16-8-12(18)7-15)17-14(20)21-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,16,19)(H,17,20)/t10-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 312.75 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118798323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).