methyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate

C13H25NO7 — CID 166969402

IUPACmethyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)[C@H](O)[C@@H](O)C[C@H](O)CO)C(=O)OC
InChIInChI=1S/C13H25NO7/c1-4-7(2)10(13(20)21-3)14-12(19)11(18)9(17)5-8(16)6-15/h7-11,15-18H,4-6H2,1-3H3,(H,14,19)/t7?,8-,9-,10?,11+/m0/s1
InChIKeyHTZPSQFDERCJQW-RIKJVJJSSA-N
MW307.34 g/mol
LogP-1.84
Rot. Bonds9

About methyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate

methyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate (PubChem CID 166969402) has the molecular formula C13H25NO7 and a molecular weight of 307.34 g/mol. Its IUPAC name is methyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate
PubChem CID166969402
Molecular FormulaC13H25NO7
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Namemethyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)[C@H](O)[C@@H](O)C[C@H](O)CO)C(=O)OC
InChIInChI=1S/C13H25NO7/c1-4-7(2)10(13(20)21-3)14-12(19)11(18)9(17)5-8(16)6-15/h7-11,15-18H,4-6H2,1-3H3,(H,14,19)/t7?,8-,9-,10?,11+/m0/s1
InChIKeyHTZPSQFDERCJQW-RIKJVJJSSA-N
XLogP-1.84
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 5-1.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze methyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate with MolForge

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Related Compounds

methyl 2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoate
CID 61146510
methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate
CID 15017829
methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate
CID 102349924
methyl 2-(2-hydroxyethoxycarbonylamino)-3-methylpentanoate
CID 79345601
methyl (2S,3R)-2-hydroxy-3-methylpentanoate
CID 13262415
methyl (2R,3R)-2-hydroxy-3-methylpentanoate
CID 13262413
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate
CID 60851923
(2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 101466455
methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate
CID 86977052
methyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate
CID 97038427
methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate
CID 92508435
4-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302746

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate (CID 166969402) is methyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate is CCC(C)C(NC(=O)[C@H](O)[C@@H](O)C[C@H](O)CO)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate?
The InChIKey is HTZPSQFDERCJQW-RIKJVJJSSA-N. The full InChI is InChI=1S/C13H25NO7/c1-4-7(2)10(13(20)21-3)14-12(19)11(18)9(17)5-8(16)6-15/h7-11,15-18H,4-6H2,1-3H3,(H,14,19)/t7?,8-,9-,10?,11+/m0/s1.
What are the key properties of methyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate?
methyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate has a molecular weight of 307.34 g/mol, XLogP of -1.84, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[(2R,3S,5S)-2,3,5,6-tetrahydroxyhexanoyl]amino]pentanoate is sourced from PubChem (CID 166969402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).