methyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate

C15H27N3O4 — CID 58185231

IUPACmethyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NCC1(NC(=O)C(C)C)CC1)C(C)C
InChIInChI=1S/C15H27N3O4/c1-9(2)11(17-14(21)22-5)13(20)16-8-15(6-7-15)18-12(19)10(3)4/h9-11H,6-8H2,1-5H3,(H,16,20)(H,17,21)(H,18,19)/t11-/m0/s1
InChIKeyCXJHUYQQEBNBJW-NSHDSACASA-N
MW313.40 g/mol
LogP0.79
Rot. Bonds7

About methyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate (PubChem CID 58185231) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate
PubChem CID58185231
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Namemethyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NCC1(NC(=O)C(C)C)CC1)C(C)C
InChIInChI=1S/C15H27N3O4/c1-9(2)11(17-14(21)22-5)13(20)16-8-15(6-7-15)18-12(19)10(3)4/h9-11H,6-8H2,1-5H3,(H,16,20)(H,17,21)(H,18,19)/t11-/m0/s1
InChIKeyCXJHUYQQEBNBJW-NSHDSACASA-N
XLogP0.79
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

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CID 11367915
2-acetamido-N-cyclopropyl-3-methylbutanamide
CID 4852101
N-acetyl-l-valyl-l-valine methyl ester
CID 11029177
N-propionyl-l-valine-tertbutylamide
CID 88335226
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]cyclopropanecarboxamide
CID 71942232
methyl 2-[[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-2-methylpropanoate
CID 95629911
2-[[2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetyl]amino]acetate
CID 7004846
2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 7014908
2-fluoroethyl N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 88906394
Boc-D-Valine amide
CID 10856902

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate (CID 58185231) is methyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NCC1(NC(=O)C(C)C)CC1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate?
The InChIKey is CXJHUYQQEBNBJW-NSHDSACASA-N. The full InChI is InChI=1S/C15H27N3O4/c1-9(2)11(17-14(21)22-5)13(20)16-8-15(6-7-15)18-12(19)10(3)4/h9-11H,6-8H2,1-5H3,(H,16,20)(H,17,21)(H,18,19)/t11-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate has a molecular weight of 313.40 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-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58185231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).