benzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C18H24ClN3O4 — CID 54321129

IUPACbenzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC1CC(Cl)=NO1
InChIInChI=1S/C18H24ClN3O4/c1-3-12(2)16(17(23)20-10-14-9-15(19)22-26-14)21-18(24)25-11-13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11H2,1-2H3,(H,20,23)(H,21,24)/t12-,14?,16-/m0/s1
InChIKeySRTBUNSRKWFBTL-PDULFRILSA-N
MW381.86 g/mol
LogP2.78
Rot. Bonds8

About benzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 54321129) has the molecular formula C18H24ClN3O4 and a molecular weight of 381.86 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID54321129
Molecular FormulaC18H24ClN3O4
Molecular Weight381.86 g/mol
Exact Mass381.15
IUPAC Namebenzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC1CC(Cl)=NO1
InChIInChI=1S/C18H24ClN3O4/c1-3-12(2)16(17(23)20-10-14-9-15(19)22-26-14)21-18(24)25-11-13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11H2,1-2H3,(H,20,23)(H,21,24)/t12-,14?,16-/m0/s1
InChIKeySRTBUNSRKWFBTL-PDULFRILSA-N
XLogP2.78
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate 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

benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 54524672
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
(2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 18641979
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate
CID 49396049
9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54375541
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 10390214
benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 40607644
benzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate
CID 9205074
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 54321129) is benzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC1CC(Cl)=NO1.
What is the InChIKey of benzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is SRTBUNSRKWFBTL-PDULFRILSA-N. The full InChI is InChI=1S/C18H24ClN3O4/c1-3-12(2)16(17(23)20-10-14-9-15(19)22-26-14)21-18(24)25-11-13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11H2,1-2H3,(H,20,23)(H,21,24)/t12-,14?,16-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 381.86 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 54321129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).