(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid

C12H25N3O3 — CID 106039191

IUPAC(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)NCCCN(C)C(C)C)C(=O)O
InChIInChI=1S/C12H25N3O3/c1-5-10(11(16)17)14-12(18)13-7-6-8-15(4)9(2)3/h9-10H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18)/t10-/m1/s1
InChIKeyQJSYRPYCILZXLS-SNVBAGLBSA-N
MW259.35 g/mol
LogP0.88
Rot. Bonds8

About (2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid

(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid (PubChem CID 106039191) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
PubChem CID106039191
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)NCCCN(C)C(C)C)C(=O)O
InChIInChI=1S/C12H25N3O3/c1-5-10(11(16)17)14-12(18)13-7-6-8-15(4)9(2)3/h9-10H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18)/t10-/m1/s1
InChIKeyQJSYRPYCILZXLS-SNVBAGLBSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 114139590
4-methyl-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]pentanoic acid
CID 103995873
(2R)-5-amino-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]-5-oxopentanoic acid
CID 106039241
2-[3-(diethylamino)propylcarbamoylamino]butanoic acid
CID 61189654
(2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid
CID 107827554
(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757649
(2S)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 61190739
2-[2-[methyl(propan-2-yl)amino]ethylamino]butanoic acid
CID 64667381
(2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 55097791
(2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
CID 106039229
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521367
(2S)-2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047587

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid?
The IUPAC name of (2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid (CID 106039191) is (2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid?
The canonical SMILES for (2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid is CC[C@@H](NC(=O)NCCCN(C)C(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid?
The InChIKey is QJSYRPYCILZXLS-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-5-10(11(16)17)14-12(18)13-7-6-8-15(4)9(2)3/h9-10H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid?
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid has a molecular weight of 259.35 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 106039191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).