(2S)-2-[2-(dimethylamino)ethylcarbamoyl-methylamino]-4-methylpentanoic acid

C12H25N3O3 — CID 22845679

IUPAC(2S)-2-[2-(dimethylamino)ethylcarbamoyl-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)C(=O)NCCN(C)C
InChIInChI=1S/C12H25N3O3/c1-9(2)8-10(11(16)17)15(5)12(18)13-6-7-14(3)4/h9-10H,6-8H2,1-5H3,(H,13,18)(H,16,17)/t10-/m0/s1
InChIKeyRMQGZQMVBCWWMH-JTQLQIEISA-N
MW259.35 g/mol
LogP0.69
Rot. Bonds7

About (2S)-2-[2-(dimethylamino)ethylcarbamoyl-methylamino]-4-methylpentanoic acid

(2S)-2-[2-(dimethylamino)ethylcarbamoyl-methylamino]-4-methylpentanoic acid (PubChem CID 22845679) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-2-[2-(dimethylamino)ethylcarbamoyl-methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(dimethylamino)ethylcarbamoyl-methylamino]-4-methylpentanoic acid
PubChem CID22845679
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name(2S)-2-[2-(dimethylamino)ethylcarbamoyl-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)C(=O)NCCN(C)C
InChIInChI=1S/C12H25N3O3/c1-9(2)8-10(11(16)17)15(5)12(18)13-6-7-14(3)4/h9-10H,6-8H2,1-5H3,(H,13,18)(H,16,17)/t10-/m0/s1
InChIKeyRMQGZQMVBCWWMH-JTQLQIEISA-N
XLogP0.69
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Glycyl-L-leucine
CID 92843
L-Leucyl-L-alanine
CID 81721
L-leucyl-L-leucine
CID 76807
L-Alanyl-L-leucine
CID 96801
Ala-Ile
CID 7408079
Glycylisoleucine
CID 259613
Leucyl-Isoleucine
CID 435718
Ile-Leu
CID 7019083
glycyl-L-isoleucine
CID 88079
(2S)-2-(((1S)-1-carboxy-3-methylbutyl)carbamoylamino)pentanedioic acid
CID 11722553
Leucylvaline
CID 352038
Isoleucylisoleucine
CID 13879965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(dimethylamino)ethylcarbamoyl-methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-(dimethylamino)ethylcarbamoyl-methylamino]-4-methylpentanoic acid (CID 22845679) is (2S)-2-[2-(dimethylamino)ethylcarbamoyl-methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-(dimethylamino)ethylcarbamoyl-methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-(dimethylamino)ethylcarbamoyl-methylamino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(C)C(=O)NCCN(C)C.
What is the InChIKey of (2S)-2-[2-(dimethylamino)ethylcarbamoyl-methylamino]-4-methylpentanoic acid?
The InChIKey is RMQGZQMVBCWWMH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H25N3O3/c1-9(2)8-10(11(16)17)15(5)12(18)13-6-7-14(3)4/h9-10H,6-8H2,1-5H3,(H,13,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[2-(dimethylamino)ethylcarbamoyl-methylamino]-4-methylpentanoic acid?
(2S)-2-[2-(dimethylamino)ethylcarbamoyl-methylamino]-4-methylpentanoic acid has a molecular weight of 259.35 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(dimethylamino)ethylcarbamoyl-methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 22845679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).