(4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one

C14H29NO — CID 177276642

IUPAC(4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one
SMILESCC[C@H](C)[C@@H](C(=O)C(C)C)N(C)C(C)(C)C
InChIInChI=1S/C14H29NO/c1-9-11(4)12(13(16)10(2)3)15(8)14(5,6)7/h10-12H,9H2,1-8H3/t11-,12-/m0/s1
InChIKeyFEMJJIODWCWBHQ-RYUDHWBXSA-N
MW227.39 g/mol
LogP3.36
Rot. Bonds5

About (4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one

(4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one (PubChem CID 177276642) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is (4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one.

Molecular Properties

Compound Name(4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one
PubChem CID177276642
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC Name(4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one
SMILESCC[C@H](C)[C@@H](C(=O)C(C)C)N(C)C(C)(C)C
InChIInChI=1S/C14H29NO/c1-9-11(4)12(13(16)10(2)3)15(8)14(5,6)7/h10-12H,9H2,1-8H3/t11-,12-/m0/s1
InChIKeyFEMJJIODWCWBHQ-RYUDHWBXSA-N
XLogP3.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-2,5-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one
CID 153494768
(5R)-4-amino-2,5-dimethylheptan-3-one
CID 59877270
ethane;2-[ethyl(methyl)amino]-3-methylpentanoic acid
CID 143677823
3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 4639500
6-[tert-butyl(methyl)amino]-2-iodo-2,8-dimethylnonane-3,7-dione
CID 166714269
(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid
CID 22806266
(2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 55009602
(4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one
CID 162101589
(2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid
CID 140968568
(2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide
CID 154954338
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
CID 101154678
methyl (2S,3S)-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
CID 10737130

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one?
The IUPAC name of (4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one (CID 177276642) is (4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one.
What is the SMILES notation for (4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one?
The canonical SMILES for (4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one is CC[C@H](C)[C@@H](C(=O)C(C)C)N(C)C(C)(C)C.
What is the InChIKey of (4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one?
The InChIKey is FEMJJIODWCWBHQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H29NO/c1-9-11(4)12(13(16)10(2)3)15(8)14(5,6)7/h10-12H,9H2,1-8H3/t11-,12-/m0/s1.
What are the key properties of (4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one?
(4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one has a molecular weight of 227.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one is sourced from PubChem (CID 177276642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).