4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid

C20H35NO9 — CID 118067873

IUPAC4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid
SMILESCC(CCC(=O)O)C1C(O)C(C(C)CCC(=O)O)C(O)C(N(C)CCC(=O)O)C1O
InChIInChI=1S/C20H35NO9/c1-10(4-6-12(22)23)15-18(28)16(11(2)5-7-13(24)25)20(30)17(19(15)29)21(3)9-8-14(26)27/h10-11,15-20,28-30H,4-9H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyCQMZICQDLVOQBQ-UHFFFAOYSA-N
MW433.50 g/mol
LogP0.09
Rot. Bonds12

About 4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid

4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid (PubChem CID 118067873) has the molecular formula C20H35NO9 and a molecular weight of 433.50 g/mol. Its IUPAC name is 4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid.

Molecular Properties

Compound Name4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid
PubChem CID118067873
Molecular FormulaC20H35NO9
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC Name4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid
SMILESCC(CCC(=O)O)C1C(O)C(C(C)CCC(=O)O)C(O)C(N(C)CCC(=O)O)C1O
InChIInChI=1S/C20H35NO9/c1-10(4-6-12(22)23)15-18(28)16(11(2)5-7-13(24)25)20(30)17(19(15)29)21(3)9-8-14(26)27/h10-11,15-20,28-30H,4-9H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyCQMZICQDLVOQBQ-UHFFFAOYSA-N
XLogP0.09
TPSA175.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid with MolForge

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Related Compounds

(4R)-4-(dimethylamino)pentanoic acid
CID 92669584
4-(dimethylamino)pentanoic acid
CID 18442969
magnesium;hydride;4-methylpentanoic acid
CID 174689724
N,N-dimethylmethanamine;2-methylpentanedioic acid
CID 174605031
3-[2-carboxyethyl(methyl)amino]propanoic acid;methane
CID 90204033
4-[cyclopropylmethyl(methyl)amino]pentanoic acid
CID 62213989
3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid
CID 117004327
3-[cyclododecyl(methyl)amino]propanoic acid
CID 65063573
3-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
CID 60988088
4-[ethyl(methyl)amino]pentanoic acid
CID 62214342
3-[cyclopropyl-[methyl(3-methylbutyl)carbamoyl]amino]propanoic acid
CID 61429269
3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride
CID 172746252

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid?
The IUPAC name of 4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid (CID 118067873) is 4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid.
What is the SMILES notation for 4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid?
The canonical SMILES for 4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid is CC(CCC(=O)O)C1C(O)C(C(C)CCC(=O)O)C(O)C(N(C)CCC(=O)O)C1O.
What is the InChIKey of 4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid?
The InChIKey is CQMZICQDLVOQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO9/c1-10(4-6-12(22)23)15-18(28)16(11(2)5-7-13(24)25)20(30)17(19(15)29)21(3)9-8-14(26)27/h10-11,15-20,28-30H,4-9H2,1-3H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid?
4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid has a molecular weight of 433.50 g/mol, XLogP of 0.09, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carboxybutan-2-yl)-5-[2-carboxyethyl(methyl)amino]-2,4,6-trihydroxycyclohexyl]pentanoic acid is sourced from PubChem (CID 118067873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).