N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(methanesulfonamido)cyclohexane-1-carboxamide

C15H29N3O4S — CID 94820390

IUPACN-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(methanesulfonamido)cyclohexane-1-carboxamide
SMILESC[C@H](NC(=O)C1(NS(C)(=O)=O)CCCCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C15H29N3O4S/c1-11(12(19)17-14(2,3)4)16-13(20)15(18-23(5,21)22)9-7-6-8-10-15/h11,18H,6-10H2,1-5H3,(H,16,20)(H,17,19)/t11-/m0/s1
InChIKeyOAPUMBFZTGSFHK-NSHDSACASA-N
MW347.48 g/mol
LogP0.66
Rot. Bonds5

About N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(methanesulfonamido)cyclohexane-1-carboxamide

N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(methanesulfonamido)cyclohexane-1-carboxamide (PubChem CID 94820390) has the molecular formula C15H29N3O4S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(methanesulfonamido)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(methanesulfonamido)cyclohexane-1-carboxamide
PubChem CID94820390
Molecular FormulaC15H29N3O4S
Molecular Weight347.48 g/mol
Exact Mass347.19
IUPAC NameN-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(methanesulfonamido)cyclohexane-1-carboxamide
SMILESC[C@H](NC(=O)C1(NS(C)(=O)=O)CCCCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C15H29N3O4S/c1-11(12(19)17-14(2,3)4)16-13(20)15(18-23(5,21)22)9-7-6-8-10-15/h11,18H,6-10H2,1-5H3,(H,16,20)(H,17,19)/t11-/m0/s1
InChIKeyOAPUMBFZTGSFHK-NSHDSACASA-N
XLogP0.66
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(methanesulfonamido)cyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(methanesulfonamido)cyclohexane-1-carboxamide (CID 94820390) is N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(methanesulfonamido)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(methanesulfonamido)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(methanesulfonamido)cyclohexane-1-carboxamide is C[C@H](NC(=O)C1(NS(C)(=O)=O)CCCCC1)C(=O)NC(C)(C)C.
What is the InChIKey of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(methanesulfonamido)cyclohexane-1-carboxamide?
The InChIKey is OAPUMBFZTGSFHK-NSHDSACASA-N. The full InChI is InChI=1S/C15H29N3O4S/c1-11(12(19)17-14(2,3)4)16-13(20)15(18-23(5,21)22)9-7-6-8-10-15/h11,18H,6-10H2,1-5H3,(H,16,20)(H,17,19)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(methanesulfonamido)cyclohexane-1-carboxamide?
N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(methanesulfonamido)cyclohexane-1-carboxamide has a molecular weight of 347.48 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(methanesulfonamido)cyclohexane-1-carboxamide is sourced from PubChem (CID 94820390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).