2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid

C12H22N4O4 — CID 62823777

IUPAC2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESNC(=O)CCCNC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C12H22N4O4/c13-10(17)3-1-4-14-12(20)16-6-2-5-15(7-8-16)9-11(18)19/h1-9H2,(H2,13,17)(H,14,20)(H,18,19)
InChIKeyNUEUAGKKCODMHE-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.95
Rot. Bonds6

About 2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823777) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62823777
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESNC(=O)CCCNC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C12H22N4O4/c13-10(17)3-1-4-14-12(20)16-6-2-5-15(7-8-16)9-11(18)19/h1-9H2,(H2,13,17)(H,14,20)(H,18,19)
InChIKeyNUEUAGKKCODMHE-UHFFFAOYSA-N
XLogP-0.95
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 63959422
2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid
CID 64575856
2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824161
2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid
CID 62823266
2-[4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134493029
2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 83018037
2-[4-(2-acetamidoethylcarbamoyl)piperazin-1-yl]acetic acid
CID 61201886
2-[4-(2-cyclopentylethylcarbamoyl)piperazin-1-yl]acetic acid
CID 61205575
2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823273
2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823976
(E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid
CID 176553771

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid (CID 62823777) is 2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid is NC(=O)CCCNC(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is NUEUAGKKCODMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4/c13-10(17)3-1-4-14-12(20)16-6-2-5-15(7-8-16)9-11(18)19/h1-9H2,(H2,13,17)(H,14,20)(H,18,19).
What are the key properties of 2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 286.33 g/mol, XLogP of -0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).