(2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid

C12H22N2O4 — CID 114136387

IUPAC(2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid
SMILESO=C(NCCCC1CCCC1)NC[C@H](O)C(=O)O
InChIInChI=1S/C12H22N2O4/c15-10(11(16)17)8-14-12(18)13-7-3-6-9-4-1-2-5-9/h9-10,15H,1-8H2,(H,16,17)(H2,13,14,18)/t10-/m0/s1
InChIKeyVKRAPOMYSGKUDT-JTQLQIEISA-N
MW258.32 g/mol
LogP0.70
Rot. Bonds7

About (2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid

(2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid (PubChem CID 114136387) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid
PubChem CID114136387
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid
SMILESO=C(NCCCC1CCCC1)NC[C@H](O)C(=O)O
InChIInChI=1S/C12H22N2O4/c15-10(11(16)17)8-14-12(18)13-7-3-6-9-4-1-2-5-9/h9-10,15H,1-8H2,(H,16,17)(H2,13,14,18)/t10-/m0/s1
InChIKeyVKRAPOMYSGKUDT-JTQLQIEISA-N
XLogP0.70
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid
CID 114136378
3-(4-cyclohexylbutanoylamino)-2-hydroxypropanoic acid
CID 66166053
(2S)-3-(4-cyclohexylbutanoylamino)-2-hydroxypropanoic acid
CID 107833229
3-[3-(cyclopropylamino)propylcarbamoylamino]-2-hydroxypropanoic acid
CID 66165921
3-(3-cyclopentylpropanoylamino)-2-hydroxypropanoic acid
CID 66164999
1-(3-cyclopentylpropyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111504730
(2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103995487
3-cyclohexylpropylcarbamic acid
CID 54479876
3-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 113481426
2-[[2-(3-cyclopentylpropylcarbamoylamino)acetyl]amino]acetic acid
CID 106005063
2-[(3-cyclopentylpropylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 106005026
1-(3-cyclopentylpropyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110893601

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid (CID 114136387) is (2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid is O=C(NCCCC1CCCC1)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid?
The InChIKey is VKRAPOMYSGKUDT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O4/c15-10(11(16)17)8-14-12(18)13-7-3-6-9-4-1-2-5-9/h9-10,15H,1-8H2,(H,16,17)(H2,13,14,18)/t10-/m0/s1.
What are the key properties of (2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid?
(2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.70, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid is sourced from PubChem (CID 114136387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).