methyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate

C14H27N3O4 — CID 58185364

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C)CC(=O)NC(C)C)C(C)C
InChIInChI=1S/C14H27N3O4/c1-8(2)12(17-14(20)21-6)13(19)16-10(5)7-11(18)15-9(3)4/h8-10,12H,7H2,1-6H3,(H,15,18)(H,16,19)(H,17,20)/t10-,12-/m0/s1
InChIKeyQMDVKLIGTGPGFW-JQWIXIFHSA-N
MW301.39 g/mol
LogP0.79
Rot. Bonds7

About methyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate (PubChem CID 58185364) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate
PubChem CID58185364
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C)CC(=O)NC(C)C)C(C)C
InChIInChI=1S/C14H27N3O4/c1-8(2)12(17-14(20)21-6)13(19)16-10(5)7-11(18)15-9(3)4/h8-10,12H,7H2,1-6H3,(H,15,18)(H,16,19)(H,17,20)/t10-,12-/m0/s1
InChIKeyQMDVKLIGTGPGFW-JQWIXIFHSA-N
XLogP0.79
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate
CID 130457173
methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate
CID 141273313
methyl N-[(2R)-1-[[(4R)-2,4-dimethylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130457239
3-(3-methylbutan-2-ylamino)-N-propan-2-ylbutanamide
CID 115724429
methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 88887792
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide;hydrochloride
CID 120509012
tert-butyl N-[1-(hexan-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62201361
3,4-dimethyl-N-propan-2-ylpentanamide
CID 153056975
methyl N-[1-[(1-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130457120
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
methyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate
CID 58185325

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate (CID 58185364) is methyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](C)CC(=O)NC(C)C)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate?
The InChIKey is QMDVKLIGTGPGFW-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-8(2)12(17-14(20)21-6)13(19)16-10(5)7-11(18)15-9(3)4/h8-10,12H,7H2,1-6H3,(H,15,18)(H,16,19)(H,17,20)/t10-,12-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 301.39 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 58185364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).