2-[hexan-3-ylcarbamoyl(propan-2-yl)amino]acetic acid

C12H24N2O3 — CID 62119342

IUPAC2-[hexan-3-ylcarbamoyl(propan-2-yl)amino]acetic acid
SMILESCCCC(CC)NC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C12H24N2O3/c1-5-7-10(6-2)13-12(17)14(9(3)4)8-11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyKMWOFPJFVWQXAQ-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.07
Rot. Bonds7

About 2-[hexan-3-ylcarbamoyl(propan-2-yl)amino]acetic acid

2-[hexan-3-ylcarbamoyl(propan-2-yl)amino]acetic acid (PubChem CID 62119342) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[hexan-3-ylcarbamoyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[hexan-3-ylcarbamoyl(propan-2-yl)amino]acetic acid
PubChem CID62119342
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-[hexan-3-ylcarbamoyl(propan-2-yl)amino]acetic acid
SMILESCCCC(CC)NC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C12H24N2O3/c1-5-7-10(6-2)13-12(17)14(9(3)4)8-11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyKMWOFPJFVWQXAQ-UHFFFAOYSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[hexan-3-ylcarbamoyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-[hexan-3-ylcarbamoyl(propan-2-yl)amino]acetic acid (CID 62119342) is 2-[hexan-3-ylcarbamoyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[hexan-3-ylcarbamoyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[hexan-3-ylcarbamoyl(propan-2-yl)amino]acetic acid is CCCC(CC)NC(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[hexan-3-ylcarbamoyl(propan-2-yl)amino]acetic acid?
The InChIKey is KMWOFPJFVWQXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-5-7-10(6-2)13-12(17)14(9(3)4)8-11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16).
What are the key properties of 2-[hexan-3-ylcarbamoyl(propan-2-yl)amino]acetic acid?
2-[hexan-3-ylcarbamoyl(propan-2-yl)amino]acetic acid has a molecular weight of 244.33 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hexan-3-ylcarbamoyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 62119342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).