(2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid

C12H25N3O3 — CID 107566736

IUPAC(2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid
SMILESCCC[C@@H](NC(=O)NCCCCN(C)C)C(=O)O
InChIInChI=1S/C12H25N3O3/c1-4-7-10(11(16)17)14-12(18)13-8-5-6-9-15(2)3/h10H,4-9H2,1-3H3,(H,16,17)(H2,13,14,18)/t10-/m1/s1
InChIKeyPTINNVJJOKKXEA-SNVBAGLBSA-N
MW259.35 g/mol
LogP0.88
Rot. Bonds9

About (2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid

(2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid (PubChem CID 107566736) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid
PubChem CID107566736
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name(2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid
SMILESCCC[C@@H](NC(=O)NCCCCN(C)C)C(=O)O
InChIInChI=1S/C12H25N3O3/c1-4-7-10(11(16)17)14-12(18)13-8-5-6-9-15(2)3/h10H,4-9H2,1-3H3,(H,16,17)(H2,13,14,18)/t10-/m1/s1
InChIKeyPTINNVJJOKKXEA-SNVBAGLBSA-N
XLogP0.88
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
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)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]pentanoic acid
CID 107566847
(2S)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 61190739
(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757649
2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid
CID 81085258
(2S)-2-[(4-amino-4-oxobutyl)carbamoylamino]pentanoic acid
CID 107566288
(2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid
CID 78979186
(2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid
CID 114134201
2-(5-methoxypentylcarbamoylamino)pentanoic acid
CID 113363777
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
(2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid
CID 107566702
2-(3-ethylsulfonylpropylcarbamoylamino)pentanoic acid
CID 65093773
(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid?
The IUPAC name of (2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid (CID 107566736) is (2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid is CCC[C@@H](NC(=O)NCCCCN(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid?
The InChIKey is PTINNVJJOKKXEA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-4-7-10(11(16)17)14-12(18)13-8-5-6-9-15(2)3/h10H,4-9H2,1-3H3,(H,16,17)(H2,13,14,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid?
(2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid has a molecular weight of 259.35 g/mol, XLogP of 0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 107566736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).