methyl N-[(2S)-4-methyl-1-[2-methyl-3-(propanoylamino)anilino]-1-oxopentan-2-yl]carbamate

C18H27N3O4 — CID 94797775

IUPACmethyl N-[(2S)-4-methyl-1-[2-methyl-3-(propanoylamino)anilino]-1-oxopentan-2-yl]carbamate
SMILESCCC(=O)Nc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)OC)c1C
InChIInChI=1S/C18H27N3O4/c1-6-16(22)19-13-8-7-9-14(12(13)4)20-17(23)15(10-11(2)3)21-18(24)25-5/h7-9,11,15H,6,10H2,1-5H3,(H,19,22)(H,20,23)(H,21,24)/t15-/m0/s1
InChIKeyCKYPRQLFKBEVTK-HNNXBMFYSA-N
MW349.43 g/mol
LogP3.05
Rot. Bonds7

About methyl N-[(2S)-4-methyl-1-[2-methyl-3-(propanoylamino)anilino]-1-oxopentan-2-yl]carbamate

methyl N-[(2S)-4-methyl-1-[2-methyl-3-(propanoylamino)anilino]-1-oxopentan-2-yl]carbamate (PubChem CID 94797775) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl N-[(2S)-4-methyl-1-[2-methyl-3-(propanoylamino)anilino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-4-methyl-1-[2-methyl-3-(propanoylamino)anilino]-1-oxopentan-2-yl]carbamate
PubChem CID94797775
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namemethyl N-[(2S)-4-methyl-1-[2-methyl-3-(propanoylamino)anilino]-1-oxopentan-2-yl]carbamate
SMILESCCC(=O)Nc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)OC)c1C
InChIInChI=1S/C18H27N3O4/c1-6-16(22)19-13-8-7-9-14(12(13)4)20-17(23)15(10-11(2)3)21-18(24)25-5/h7-9,11,15H,6,10H2,1-5H3,(H,19,22)(H,20,23)(H,21,24)/t15-/m0/s1
InChIKeyCKYPRQLFKBEVTK-HNNXBMFYSA-N
XLogP3.05
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3-methoxybutan-2-ylamino)-2-methylphenyl]propanamide
CID 115916566
2-(4-methylphenoxy)-N-[2-methyl-3-(propanoylamino)phenyl]propanamide
CID 46760564
methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 944657
methyl N-[(2R)-1-(2,3-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 94183054
2-(aminomethyl)-N-[2-methyl-3-(propanoylamino)phenyl]butanamide
CID 65229652
N-[3-[(3-methoxy-2-methylpropyl)amino]-2-methylphenyl]propanamide
CID 116501066
N-[2-methyl-3-(propanoylamino)phenyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 46760598
2-methyl-N-[2-methyl-3-[(2-methylsulfanylacetyl)amino]phenyl]butanamide
CID 131918278
2-(2-butan-2-ylphenoxy)-N-[2-methyl-3-(propanoylamino)phenyl]propanamide
CID 46760646
2-(2-methylphenoxy)-N-[2-methyl-3-(propanoylamino)phenyl]butanamide
CID 46760567
methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate
CID 166415130
N-[2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]phenyl]propanamide
CID 115949978

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-methyl-1-[2-methyl-3-(propanoylamino)anilino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-4-methyl-1-[2-methyl-3-(propanoylamino)anilino]-1-oxopentan-2-yl]carbamate (CID 94797775) is methyl N-[(2S)-4-methyl-1-[2-methyl-3-(propanoylamino)anilino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-4-methyl-1-[2-methyl-3-(propanoylamino)anilino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-4-methyl-1-[2-methyl-3-(propanoylamino)anilino]-1-oxopentan-2-yl]carbamate is CCC(=O)Nc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)OC)c1C.
What is the InChIKey of methyl N-[(2S)-4-methyl-1-[2-methyl-3-(propanoylamino)anilino]-1-oxopentan-2-yl]carbamate?
The InChIKey is CKYPRQLFKBEVTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-6-16(22)19-13-8-7-9-14(12(13)4)20-17(23)15(10-11(2)3)21-18(24)25-5/h7-9,11,15H,6,10H2,1-5H3,(H,19,22)(H,20,23)(H,21,24)/t15-/m0/s1.
What are the key properties of methyl N-[(2S)-4-methyl-1-[2-methyl-3-(propanoylamino)anilino]-1-oxopentan-2-yl]carbamate?
methyl N-[(2S)-4-methyl-1-[2-methyl-3-(propanoylamino)anilino]-1-oxopentan-2-yl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-4-methyl-1-[2-methyl-3-(propanoylamino)anilino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 94797775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).