(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid

C15H29N3O3 — CID 63317153

IUPAC(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid
SMILESCN(CCNC(=O)N[C@H](C(=O)O)C(C)(C)C)C1CCCC1
InChIInChI=1S/C15H29N3O3/c1-15(2,3)12(13(19)20)17-14(21)16-9-10-18(4)11-7-5-6-8-11/h11-12H,5-10H2,1-4H3,(H,19,20)(H2,16,17,21)/t12-/m1/s1
InChIKeyVXNOPMKGPYROQI-GFCCVEGCSA-N
MW299.42 g/mol
LogP1.66
Rot. Bonds6

About (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 63317153) has the molecular formula C15H29N3O3 and a molecular weight of 299.42 g/mol. Its IUPAC name is (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID63317153
Molecular FormulaC15H29N3O3
Molecular Weight299.42 g/mol
Exact Mass299.22
IUPAC Name(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid
SMILESCN(CCNC(=O)N[C@H](C(=O)O)C(C)(C)C)C1CCCC1
InChIInChI=1S/C15H29N3O3/c1-15(2,3)12(13(19)20)17-14(21)16-9-10-18(4)11-7-5-6-8-11/h11-12H,5-10H2,1-4H3,(H,19,20)(H2,16,17,21)/t12-/m1/s1
InChIKeyVXNOPMKGPYROQI-GFCCVEGCSA-N
XLogP1.66
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 63316795
2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-2-cyclopropylacetic acid
CID 63316974
2-(2-cyclopentylethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 61205743
(2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966266
(2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103995487
4-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839935
2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 63316569
3-(tert-butylamino)-N-[2-[cyclopentyl(methyl)amino]ethyl]propanamide
CID 63315852
(2R)-2-(2-aminoethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927689
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid
CID 62978014
(2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 83112727
(2R)-2-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927982

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid (CID 63317153) is (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid is CN(CCNC(=O)N[C@H](C(=O)O)C(C)(C)C)C1CCCC1.
What is the InChIKey of (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is VXNOPMKGPYROQI-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-15(2,3)12(13(19)20)17-14(21)16-9-10-18(4)11-7-5-6-8-11/h11-12H,5-10H2,1-4H3,(H,19,20)(H2,16,17,21)/t12-/m1/s1.
What are the key properties of (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 299.42 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 63317153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).