methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate

C12H24N2O3 — CID 130457173

IUPACmethyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NC(C)C(C)C)C(C)C
InChIInChI=1S/C12H24N2O3/c1-7(2)9(5)13-11(15)10(8(3)4)14-12(16)17-6/h7-10H,1-6H3,(H,13,15)(H,14,16)/t9?,10-/m0/s1
InChIKeyAZXCSAHWIBCRQE-AXDSSHIGSA-N
MW244.33 g/mol
LogP1.53
Rot. Bonds5

About methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate (PubChem CID 130457173) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate
PubChem CID130457173
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NC(C)C(C)C)C(C)C
InChIInChI=1S/C12H24N2O3/c1-7(2)9(5)13-11(15)10(8(3)4)14-12(16)17-6/h7-10H,1-6H3,(H,13,15)(H,14,16)/t9?,10-/m0/s1
InChIKeyAZXCSAHWIBCRQE-AXDSSHIGSA-N
XLogP1.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-(3-methylbutan-2-yl)carbamate
CID 3614647
ethyl N-[(2R)-3-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029169
ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029166
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
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
2-methoxy-N-(3-methylbutan-2-yl)propanamide
CID 115587528
methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 88887792
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 131967474
(2R)-2-hydroxy-N-(3-methylbutan-2-yl)propanamide
CID 131207003
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate (CID 130457173) is methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NC(C)C(C)C)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate?
The InChIKey is AZXCSAHWIBCRQE-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-7(2)9(5)13-11(15)10(8(3)4)14-12(16)17-6/h7-10H,1-6H3,(H,13,15)(H,14,16)/t9?,10-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate has a molecular weight of 244.33 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130457173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).