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

C14H27N3O3 — CID 63316795

IUPAC(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCCN(C)C1CCCC1)C(=O)O
InChIInChI=1S/C14H27N3O3/c1-10(2)12(13(18)19)16-14(20)15-8-9-17(3)11-6-4-5-7-11/h10-12H,4-9H2,1-3H3,(H,18,19)(H2,15,16,20)/t12-/m0/s1
InChIKeyYHPBYWNHFKKIKT-LBPRGKRZSA-N
MW285.39 g/mol
LogP1.27
Rot. Bonds7

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

(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 63316795) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
PubChem CID63316795
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCCN(C)C1CCCC1)C(=O)O
InChIInChI=1S/C14H27N3O3/c1-10(2)12(13(18)19)16-14(20)15-8-9-17(3)11-6-4-5-7-11/h10-12H,4-9H2,1-3H3,(H,18,19)(H2,15,16,20)/t12-/m0/s1
InChIKeyYHPBYWNHFKKIKT-LBPRGKRZSA-N
XLogP1.27
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966266
(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 63317153
2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-2-cyclopropylacetic acid
CID 63316974
4-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839935
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid
CID 62978014
2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 63316569
N-[2-[cycloheptyl(methyl)amino]ethyl]-2-methylpropanamide
CID 59205256
(2R)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009736
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 95762567
2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid
CID 16789059
(2S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylbutanoic acid
CID 63834422
5-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid
CID 82013028

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-methylbutanoic acid (CID 63316795) is (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)NCCN(C)C1CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is YHPBYWNHFKKIKT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-10(2)12(13(18)19)16-14(20)15-8-9-17(3)11-6-4-5-7-11/h10-12H,4-9H2,1-3H3,(H,18,19)(H2,15,16,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-methylbutanoic acid?
(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 285.39 g/mol, XLogP of 1.27, 7 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-methylbutanoic acid is sourced from PubChem (CID 63316795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).