(2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid

C13H24N2O4 — CID 126447638

IUPAC(2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid
SMILESO=C(CCCN1CCCCCC1)N[C@H](CO)C(=O)O
InChIInChI=1S/C13H24N2O4/c16-10-11(13(18)19)14-12(17)6-5-9-15-7-3-1-2-4-8-15/h11,16H,1-10H2,(H,14,17)(H,18,19)/t11-/m1/s1
InChIKeyCWSLIVTUCGFOQB-LLVKDONJSA-N
MW272.34 g/mol
LogP0.20
Rot. Bonds7

About (2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid

(2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid (PubChem CID 126447638) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid
PubChem CID126447638
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name(2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid
SMILESO=C(CCCN1CCCCCC1)N[C@H](CO)C(=O)O
InChIInChI=1S/C13H24N2O4/c16-10-11(13(18)19)14-12(17)6-5-9-15-7-3-1-2-4-8-15/h11,16H,1-10H2,(H,14,17)(H,18,19)/t11-/m1/s1
InChIKeyCWSLIVTUCGFOQB-LLVKDONJSA-N
XLogP0.20
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid (CID 126447638) is (2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid is O=C(CCCN1CCCCCC1)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid?
The InChIKey is CWSLIVTUCGFOQB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24N2O4/c16-10-11(13(18)19)14-12(17)6-5-9-15-7-3-1-2-4-8-15/h11,16H,1-10H2,(H,14,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid?
(2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid has a molecular weight of 272.34 g/mol, XLogP of 0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 126447638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).