7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid

C15H30N2O3 — CID 63842379

IUPAC7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid
SMILESCCC(CC)C(C)NC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C15H30N2O3/c1-4-13(5-2)12(3)17-15(20)16-11-9-7-6-8-10-14(18)19/h12-13H,4-11H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyVPKMPHMBUSNQSO-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.15
Rot. Bonds11

About 7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid

7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid (PubChem CID 63842379) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is 7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid.

Molecular Properties

Compound Name7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid
PubChem CID63842379
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid
SMILESCCC(CC)C(C)NC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C15H30N2O3/c1-4-13(5-2)12(3)17-15(20)16-11-9-7-6-8-10-14(18)19/h12-13H,4-11H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyVPKMPHMBUSNQSO-UHFFFAOYSA-N
XLogP3.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-ethylpentan-2-ylcarbamoylamino)hexanoic acid
CID 82848350
7-(2-methylbutanoylamino)heptanoic acid
CID 24690343
6-(1-cyclopropylethylcarbamoylamino)hexanoic acid
CID 61197551
7-(butylcarbamoylamino)heptanoic acid
CID 28786256
6-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanoic acid
CID 82937405
(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
CID 146684677
7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid
CID 113477968
6-(octan-4-ylcarbamoylamino)hexanoic acid
CID 106020478
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
6-(2,3-dimethylpentanoylamino)hexanoic acid
CID 120522549
ethane;10-(propanoylamino)decanoic acid;11-(propanoylamino)undecanoic acid
CID 156732103
7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid
CID 61172355

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid?
The IUPAC name of 7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid (CID 63842379) is 7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid.
What is the SMILES notation for 7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid?
The canonical SMILES for 7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid is CCC(CC)C(C)NC(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid?
The InChIKey is VPKMPHMBUSNQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-4-13(5-2)12(3)17-15(20)16-11-9-7-6-8-10-14(18)19/h12-13H,4-11H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid?
7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid has a molecular weight of 286.42 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid is sourced from PubChem (CID 63842379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).