3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid

C13H24N2O3 — CID 114136378

IUPAC3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)NCCCC1CCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-10(12(16)17)9-15-13(18)14-8-4-7-11-5-2-3-6-11/h10-11H,2-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyQPECKMLVDWUQQP-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.98
Rot. Bonds7

About 3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid

3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid (PubChem CID 114136378) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid
PubChem CID114136378
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)NCCCC1CCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-10(12(16)17)9-15-13(18)14-8-4-7-11-5-2-3-6-11/h10-11H,2-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyQPECKMLVDWUQQP-UHFFFAOYSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.98
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

(2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid
CID 114136387
1-(3-cyclopentylpropyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111504730
(2S)-2-amino-N-(3-cyclopentylpropyl)propanamide
CID 103795255
6-(3-cyclopentylpropylcarbamoylamino)-4-methylhexanoic acid
CID 106005327
(2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103995487
1-(3-cyclopentylpropyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111479340
3-(cyclopentylcarbamoylamino)-2-methylpropanoic acid
CID 62670962
2-(3-cyclopentylpropylcarbamoylamino)-5-methoxypentanoic acid
CID 106005297
3-cyclohexylpropylcarbamic acid
CID 54479876
2-[[2-(3-cyclopentylpropylcarbamoylamino)acetyl]amino]acetic acid
CID 106005063
2-[(3-cyclopentylpropylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 106005026
1-(3-cyclopentylpropyl)-3-(dicyclopropylmethyl)urea
CID 55597562

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid (CID 114136378) is 3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid is CC(CNC(=O)NCCCC1CCCC1)C(=O)O.
What is the InChIKey of 3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid?
The InChIKey is QPECKMLVDWUQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10(12(16)17)9-15-13(18)14-8-4-7-11-5-2-3-6-11/h10-11H,2-9H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid?
3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid is sourced from PubChem (CID 114136378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).