(3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide

C16H32N2O3 — CID 130377255

IUPAC(3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(N)=O)OC)N(C)C(=O)[C@@H](C)C(C)C
InChIInChI=1S/C16H32N2O3/c1-8-11(4)15(13(21-7)9-14(17)19)18(6)16(20)12(5)10(2)3/h10-13,15H,8-9H2,1-7H3,(H2,17,19)/t11-,12-,13+,15-/m0/s1
InChIKeySZRTUGPGSAOVTO-XPCVCDNBSA-N
MW300.44 g/mol
LogP2.04
Rot. Bonds9

About (3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide

(3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide (PubChem CID 130377255) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is (3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide.

Molecular Properties

Compound Name(3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
PubChem CID130377255
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name(3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(N)=O)OC)N(C)C(=O)[C@@H](C)C(C)C
InChIInChI=1S/C16H32N2O3/c1-8-11(4)15(13(21-7)9-14(17)19)18(6)16(20)12(5)10(2)3/h10-13,15H,8-9H2,1-7H3,(H2,17,19)/t11-,12-,13+,15-/m0/s1
InChIKeySZRTUGPGSAOVTO-XPCVCDNBSA-N
XLogP2.04
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(methylamino)butanoyl]amino]heptanamide
CID 135182285
(3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide
CID 153499920
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 138546918
(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 134458776
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 146429033
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 155014054
methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 148647459
(2S)-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,2,3-trimethylbutanamide
CID 146253583
4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid
CID 145301841
N-[(5S)-3-methoxy-5-methylheptan-4-yl]-N-methyl-2-(methylamino)propanamide
CID 59974258
(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]hexanamide
CID 174352618
(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoic acid
CID 164953869

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide?
The IUPAC name of (3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide (CID 130377255) is (3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide.
What is the SMILES notation for (3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide?
The canonical SMILES for (3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(N)=O)OC)N(C)C(=O)[C@@H](C)C(C)C.
What is the InChIKey of (3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide?
The InChIKey is SZRTUGPGSAOVTO-XPCVCDNBSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-8-11(4)15(13(21-7)9-14(17)19)18(6)16(20)12(5)10(2)3/h10-13,15H,8-9H2,1-7H3,(H2,17,19)/t11-,12-,13+,15-/m0/s1.
What are the key properties of (3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide?
(3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide has a molecular weight of 300.44 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide is sourced from PubChem (CID 130377255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).