(2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid

C12H25N3O3 — CID 62635321

IUPAC(2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid
SMILESCCN(C)CCNC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H25N3O3/c1-5-15(4)7-6-13-12(18)14-10(11(16)17)8-9(2)3/h9-10H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1
InChIKeyRJJNNTURGHEZCG-JTQLQIEISA-N
MW259.35 g/mol
LogP0.74
Rot. Bonds8

About (2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid

(2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid (PubChem CID 62635321) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid
PubChem CID62635321
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name(2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid
SMILESCCN(C)CCNC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H25N3O3/c1-5-15(4)7-6-13-12(18)14-10(11(16)17)8-9(2)3/h9-10H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1
InChIKeyRJJNNTURGHEZCG-JTQLQIEISA-N
XLogP0.74
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]pentanoic acid
CID 107566847
(2R)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107827546
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid
CID 62978014
4-methyl-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]pentanoic acid
CID 103995873
(2R)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107827547
4-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 5203078
(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
2-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-methylpentanamide
CID 62639879
4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid
CID 115326694
(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid
CID 62273310
2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid
CID 65093772
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]urea
CID 115595346

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid (CID 62635321) is (2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid is CCN(C)CCNC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid?
The InChIKey is RJJNNTURGHEZCG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H25N3O3/c1-5-15(4)7-6-13-12(18)14-10(11(16)17)8-9(2)3/h9-10H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid?
(2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid has a molecular weight of 259.35 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 62635321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).