2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid

C10H20N2O4 — CID 61157743

IUPAC2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid
SMILESNCCCCCCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C10H20N2O4/c11-6-4-2-1-3-5-9(14)12-8(7-13)10(15)16/h8,13H,1-7,11H2,(H,12,14)(H,15,16)
InChIKeyXLOXHHPKSSYERQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP-0.54
Rot. Bonds9

About 2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid

2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid (PubChem CID 61157743) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid
PubChem CID61157743
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid
SMILESNCCCCCCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C10H20N2O4/c11-6-4-2-1-3-5-9(14)12-8(7-13)10(15)16/h8,13H,1-7,11H2,(H,12,14)(H,15,16)
InChIKeyXLOXHHPKSSYERQ-UHFFFAOYSA-N
XLogP-0.54
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid
CID 89495865
2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid
CID 89495820
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
CID 71347237
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
2-(6-aminohexanoylamino)pentanedioic acid;ethane
CID 142985665
8-[(4-amino-1-carboxybutyl)amino]-8-oxooctanoic acid
CID 118550134
8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid
CID 118550149
(2S)-3-hydroxy-2-(undec-10-enoylamino)propanoic acid
CID 10683528

Frequently Asked Questions

What is the IUPAC name of 2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid?
The IUPAC name of 2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid (CID 61157743) is 2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid.
What is the SMILES notation for 2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid?
The canonical SMILES for 2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid is NCCCCCCC(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid?
The InChIKey is XLOXHHPKSSYERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4/c11-6-4-2-1-3-5-9(14)12-8(7-13)10(15)16/h8,13H,1-7,11H2,(H,12,14)(H,15,16).
What are the key properties of 2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid?
2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid has a molecular weight of 232.28 g/mol, XLogP of -0.54, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid is sourced from PubChem (CID 61157743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).