(2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid

C12H25N3O3 — CID 63701166

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

About (2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid

(2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid (PubChem CID 63701166) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid
PubChem CID63701166
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name(2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)CCCN(C)C)C(=O)O
InChIInChI=1S/C12H25N3O3/c1-9(2)10(11(16)17)13-12(18)15(5)8-6-7-14(3)4/h9-10H,6-8H2,1-5H3,(H,13,18)(H,16,17)/t10-/m0/s1
InChIKeyNRWKWSBXFWNFFO-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

Analyze (2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 79010163
(2R)-3-methyl-2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]butanoic acid
CID 81061955
(2R)-3-methyl-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]butanoic acid
CID 79010195
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61198805
(2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid
CID 104966438
4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid
CID 106346533
(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
CID 61198161
(2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid
CID 54968042
4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid
CID 80541128
(2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid
CID 102995394
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
CID 61235989
(2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 79486957

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid (CID 63701166) is (2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)N(C)CCCN(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is NRWKWSBXFWNFFO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H25N3O3/c1-9(2)10(11(16)17)13-12(18)15(5)8-6-7-14(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-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic 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-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 63701166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).