6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid

C12H23NO4 — CID 62523466

IUPAC6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid
SMILESCCC(CC)(CO)NC(=O)CCCCC(=O)O
InChIInChI=1S/C12H23NO4/c1-3-12(4-2,9-14)13-10(15)7-5-6-8-11(16)17/h14H,3-9H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyUIIHZANGHRPXGU-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.30
Rot. Bonds9

About 6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid

6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid (PubChem CID 62523466) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid
PubChem CID62523466
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid
SMILESCCC(CC)(CO)NC(=O)CCCCC(=O)O
InChIInChI=1S/C12H23NO4/c1-3-12(4-2,9-14)13-10(15)7-5-6-8-11(16)17/h14H,3-9H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyUIIHZANGHRPXGU-UHFFFAOYSA-N
XLogP1.30
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(hydroxymethyl)pentan-3-yl]octanamide
CID 55082633
N-[3-(hydroxymethyl)pentan-3-yl]dodecanamide
CID 65427888
5-chloro-N-[3-(hydroxymethyl)pentan-3-yl]pentanamide
CID 62519658
4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide
CID 107865748
4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid
CID 102045445
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide
CID 104630014
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
CID 158561574
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide
CID 103602258
2-(ethylamino)-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
CID 62521058
3-(cyclopropylamino)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide
CID 62519982
2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 107864751
N-[3-(aminomethyl)pentan-3-yl]octanamide
CID 63767635

Frequently Asked Questions

What is the IUPAC name of 6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid (CID 62523466) is 6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid is CCC(CC)(CO)NC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid?
The InChIKey is UIIHZANGHRPXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-3-12(4-2,9-14)13-10(15)7-5-6-8-11(16)17/h14H,3-9H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid?
6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.30, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid is sourced from PubChem (CID 62523466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).