(4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid

C14H26N2O9 — CID 139983243

IUPAC(4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C14H26N2O9/c1-7(18)15-8(3-4-11(21)22)14(25)16(2)5-9(19)12(23)13(24)10(20)6-17/h8-10,12-13,17,19-20,23-24H,3-6H2,1-2H3,(H,15,18)(H,21,22)/t8-,9?,10?,12?,13?/m0/s1
InChIKeyUELRHSJPBJXZAV-UTUNZMJKSA-N
MW366.37 g/mol
LogP-3.75
Rot. Bonds11

About (4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid

(4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid (PubChem CID 139983243) has the molecular formula C14H26N2O9 and a molecular weight of 366.37 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid
PubChem CID139983243
Molecular FormulaC14H26N2O9
Molecular Weight366.37 g/mol
Exact Mass366.16
IUPAC Name(4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C14H26N2O9/c1-7(18)15-8(3-4-11(21)22)14(25)16(2)5-9(19)12(23)13(24)10(20)6-17/h8-10,12-13,17,19-20,23-24H,3-6H2,1-2H3,(H,15,18)(H,21,22)/t8-,9?,10?,12?,13?/m0/s1
InChIKeyUELRHSJPBJXZAV-UTUNZMJKSA-N
XLogP-3.75
TPSA187.86 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 5-3.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2R)-2-acetamidopentanedioic acid
CID 161394708
4,5,6,7,8-pentahydroxyoctanoic acid
CID 87558664
2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid
CID 21120733
(4S)-4-acetamido-5-(2,3-dihydroxypropoxy)-5-oxopentanoic acid
CID 11129133
(4S)-4-acetamido-5-hydroxyhex-5-enoic acid
CID 58379239
sodium;(2S)-2-acetamidopentanedioic acid;hydride
CID 174759802
4-acetamido-5-amino-5-oxopentanoic acid
CID 23273726
(3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid
CID 101270334
2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol
CID 74947454
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
N,2-dimethyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide
CID 154469407

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid (CID 139983243) is (4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of (4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid?
The InChIKey is UELRHSJPBJXZAV-UTUNZMJKSA-N. The full InChI is InChI=1S/C14H26N2O9/c1-7(18)15-8(3-4-11(21)22)14(25)16(2)5-9(19)12(23)13(24)10(20)6-17/h8-10,12-13,17,19-20,23-24H,3-6H2,1-2H3,(H,15,18)(H,21,22)/t8-,9?,10?,12?,13?/m0/s1.
What are the key properties of (4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid?
(4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid has a molecular weight of 366.37 g/mol, XLogP of -3.75, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 139983243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).