[(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate

C16H30N2O8 — CID 169087231

IUPAC[(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate
SMILESCCCC(=O)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C16H30N2O8/c1-4-5-11(20)18-15(24)14(23)13(22)12(21)10(19)7-26-16(25)9(17)6-8(2)3/h8-10,12-14,19,21-23H,4-7,17H2,1-3H3,(H,18,20,24)/t9-,10+,12+,13-,14+/m0/s1
InChIKeyFKPIKYSRUHDDJC-QLPDKGEUSA-N
MW378.42 g/mol
LogP-2.21
Rot. Bonds11

About [(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate

[(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate (PubChem CID 169087231) has the molecular formula C16H30N2O8 and a molecular weight of 378.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate
PubChem CID169087231
Molecular FormulaC16H30N2O8
Molecular Weight378.42 g/mol
Exact Mass378.20
IUPAC Name[(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate
SMILESCCCC(=O)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C16H30N2O8/c1-4-5-11(20)18-15(24)14(23)13(22)12(21)10(19)7-26-16(25)9(17)6-8(2)3/h8-10,12-14,19,21-23H,4-7,17H2,1-3H3,(H,18,20,24)/t9-,10+,12+,13-,14+/m0/s1
InChIKeyFKPIKYSRUHDDJC-QLPDKGEUSA-N
XLogP-2.21
TPSA179.41 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.42
LogP ≤ 5-2.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate with MolForge

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Related Compounds

[6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 175443183
(2S)-2-amino-N-butanoyl-4-methylpentanamide
CID 150853762
(2R,3S,4R,5R)-N-hexanoyl-2,3,4,5,6-pentahydroxyhexanamide
CID 141176640
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
2-methylpentyl (2R)-2-amino-4-methylpentanoate
CID 103284088
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]nonanamide
CID 141113307
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]undecanamide
CID 141113312
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]heptanamide
CID 141113311
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-propanoylhexanamide
CID 18658603
(2S)-2-amino-4-methyl-N-(3-methylbutanoyl)pentanamide
CID 18652043
(2S)-2-amino-4-methyl-N-oct-4-en-4-ylpentanamide
CID 91133478
N-(2-methylpropoxy)butanamide
CID 87986570

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate?
The IUPAC name of [(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate (CID 169087231) is [(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for [(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate is CCCC(=O)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of [(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate?
The InChIKey is FKPIKYSRUHDDJC-QLPDKGEUSA-N. The full InChI is InChI=1S/C16H30N2O8/c1-4-5-11(20)18-15(24)14(23)13(22)12(21)10(19)7-26-16(25)9(17)6-8(2)3/h8-10,12-14,19,21-23H,4-7,17H2,1-3H3,(H,18,20,24)/t9-,10+,12+,13-,14+/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate?
[(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate has a molecular weight of 378.42 g/mol, XLogP of -2.21, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-6-(butanoylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 169087231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).