3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid

C15H31N3O3 — CID 81066484

IUPAC3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NCCCCN(C)C(C)C)CC(=O)O
InChIInChI=1S/C15H31N3O3/c1-5-13(10-14(19)20)11-17-15(21)16-8-6-7-9-18(4)12(2)3/h12-13H,5-11H2,1-4H3,(H,19,20)(H2,16,17,21)
InChIKeyBNCSKJQFSALULV-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.91
Rot. Bonds11

About 3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid

3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid (PubChem CID 81066484) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid
PubChem CID81066484
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Name3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NCCCCN(C)C(C)C)CC(=O)O
InChIInChI=1S/C15H31N3O3/c1-5-13(10-14(19)20)11-17-15(21)16-8-6-7-9-18(4)12(2)3/h12-13H,5-11H2,1-4H3,(H,19,20)(H2,16,17,21)
InChIKeyBNCSKJQFSALULV-UHFFFAOYSA-N
XLogP1.91
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.91
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

3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid
CID 81069957
3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid
CID 81072494
3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid
CID 81069528
(2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
CID 106039229
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106039191
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]pentanoic acid
CID 81069323
6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid
CID 62636535
2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
CID 106110731
2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid
CID 79801991
2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427769
3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid
CID 81066388
3-methyl-4-(pentylcarbamoylamino)butanoic acid
CID 81073548

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid (CID 81066484) is 3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid is CCC(CNC(=O)NCCCCN(C)C(C)C)CC(=O)O.
What is the InChIKey of 3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid?
The InChIKey is BNCSKJQFSALULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-5-13(10-14(19)20)11-17-15(21)16-8-6-7-9-18(4)12(2)3/h12-13H,5-11H2,1-4H3,(H,19,20)(H2,16,17,21).
What are the key properties of 3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid?
3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid has a molecular weight of 301.43 g/mol, XLogP of 1.91, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 81066484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).