benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate

C16H23N3O4 — CID 14404662

IUPACbenzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCC(C)CC(NC(=O)CNC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C16H23N3O4/c1-11(2)8-13(15(17)21)19-14(20)9-18-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H2,17,21)(H,18,22)(H,19,20)
InChIKeyYNCAXHGPWXYIPH-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.93
Rot. Bonds8

About benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate

benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate (PubChem CID 14404662) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
PubChem CID14404662
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Namebenzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCC(C)CC(NC(=O)CNC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C16H23N3O4/c1-11(2)8-13(15(17)21)19-14(20)9-18-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H2,17,21)(H,18,22)(H,19,20)
InChIKeyYNCAXHGPWXYIPH-UHFFFAOYSA-N
XLogP0.93
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[2-[[(2S)-1-[[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 11146013
benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
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benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
benzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 129361447
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
(2S)-2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]acetyl]amino]-4-methylpentanoic acid
CID 129318950
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 7410875
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 101132689

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate (CID 14404662) is benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate is CC(C)CC(NC(=O)CNC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate?
The InChIKey is YNCAXHGPWXYIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11(2)8-13(15(17)21)19-14(20)9-18-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H2,17,21)(H,18,22)(H,19,20).
What are the key properties of benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate?
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 321.38 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 14404662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).