(2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid

C15H28N2O3 — CID 103995487

IUPAC(2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NCCCC1CCCC1)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-15(2,3)12(13(18)19)17-14(20)16-10-6-9-11-7-4-5-8-11/h11-12H,4-10H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1
InChIKeyTWMHXHIXYIZLLC-GFCCVEGCSA-N
MW284.40 g/mol
LogP2.76
Rot. Bonds6

About (2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid

(2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid (PubChem CID 103995487) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid
PubChem CID103995487
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name(2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NCCCC1CCCC1)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-15(2,3)12(13(18)19)17-14(20)16-10-6-9-11-7-4-5-8-11/h11-12H,4-10H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1
InChIKeyTWMHXHIXYIZLLC-GFCCVEGCSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.76
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

2-(2-cyclopentylethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 61205743
(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 63317153
1-(3-cyclopentylpropyl)-3-(dicyclopropylmethyl)urea
CID 55597562
3-(3-cyclopentylpropylcarbamoylamino)-2-methylpropanoic acid
CID 114136378
(2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 113353155
(2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid
CID 103928213
(2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid
CID 61143658
(2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114162518
2-(3-cyclopentylpropylcarbamoylamino)-5-methoxypentanoic acid
CID 106005297
(2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid
CID 114136387
(2R)-2-(2-aminoethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927689
(2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid
CID 103994527

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid (CID 103995487) is (2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)NCCCC1CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid?
The InChIKey is TWMHXHIXYIZLLC-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-15(2,3)12(13(18)19)17-14(20)16-10-6-9-11-7-4-5-8-11/h11-12H,4-10H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m1/s1.
What are the key properties of (2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid?
(2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid has a molecular weight of 284.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103995487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).