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

C13H26N2O3 — CID 97029166

IUPACethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)N[C@@H](C)C(C)C)C(C)C
InChIInChI=1S/C13H26N2O3/c1-7-18-13(17)15-11(9(4)5)12(16)14-10(6)8(2)3/h8-11H,7H2,1-6H3,(H,14,16)(H,15,17)/t10-,11-/m0/s1
InChIKeyBUTLYYRSBAFAIG-QWRGUYRKSA-N
MW258.36 g/mol
LogP1.92
Rot. Bonds6

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

ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 97029166) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID97029166
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nameethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)N[C@@H](C)C(C)C)C(C)C
InChIInChI=1S/C13H26N2O3/c1-7-18-13(17)15-11(9(4)5)12(16)14-10(6)8(2)3/h8-11H,7H2,1-6H3,(H,14,16)(H,15,17)/t10-,11-/m0/s1
InChIKeyBUTLYYRSBAFAIG-QWRGUYRKSA-N
XLogP1.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

ethyl N-[(2R)-3-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029169
methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate
CID 130457173
ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 59090885
ethyl N-(2-methyl-4-oxohexan-3-yl)carbamate
CID 90967587
ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate
CID 91709592
ethyl N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55848909
ethyl N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 42958750
ethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate
CID 119035476
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
ethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46427219
ethyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 15726645
ethyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 130166517

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 97029166) is ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate is CCOC(=O)N[C@H](C(=O)N[C@@H](C)C(C)C)C(C)C.
What is the InChIKey of ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is BUTLYYRSBAFAIG-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-7-18-13(17)15-11(9(4)5)12(16)14-10(6)8(2)3/h8-11H,7H2,1-6H3,(H,14,16)(H,15,17)/t10-,11-/m0/s1.
What are the key properties of ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 258.36 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 97029166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).