2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid

C13H25N3O3 — CID 62823273

IUPAC2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCCC(C)CNC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-3-11(2)9-14-13(19)16-6-4-5-15(7-8-16)10-12(17)18/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyRQUFKRMADKLQKR-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.83
Rot. Bonds5

About 2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823273) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62823273
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCCC(C)CNC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-3-11(2)9-14-13(19)16-6-4-5-15(7-8-16)10-12(17)18/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyRQUFKRMADKLQKR-UHFFFAOYSA-N
XLogP0.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62691648
2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62693120
3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid
CID 169025319
2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid
CID 55119006
2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 83018037
2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 63959422
2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823976
2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824161
2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 82938505
4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 82688949
2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823777

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid (CID 62823273) is 2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid is CCC(C)CNC(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is RQUFKRMADKLQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-3-11(2)9-14-13(19)16-6-4-5-15(7-8-16)10-12(17)18/h11H,3-10H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 271.36 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).