2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid

C12H21N3O5 — CID 61193503

IUPAC2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid
SMILESCN1CCCN(C(=O)NC(CCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C12H21N3O5/c1-14-5-2-6-15(8-7-14)12(20)13-9(11(18)19)3-4-10(16)17/h9H,2-8H2,1H3,(H,13,20)(H,16,17)(H,18,19)
InChIKeyLFVPBNRNCOHMGF-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.35
Rot. Bonds5

About 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid

2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid (PubChem CID 61193503) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid
PubChem CID61193503
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid
SMILESCN1CCCN(C(=O)NC(CCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C12H21N3O5/c1-14-5-2-6-15(8-7-14)12(20)13-9(11(18)19)3-4-10(16)17/h9H,2-8H2,1H3,(H,13,20)(H,16,17)(H,18,19)
InChIKeyLFVPBNRNCOHMGF-UHFFFAOYSA-N
XLogP-0.35
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61193295
(2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107825523
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
CID 107565857
4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 82688949
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61193497
2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid
CID 107405697
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107566616
(2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 107825972
2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 63605099
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]pentanedioic acid
CID 81115043
(2S)-2-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]pentanedioic acid
CID 64695756

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid?
The IUPAC name of 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid (CID 61193503) is 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid is CN1CCCN(C(=O)NC(CCC(=O)O)C(=O)O)CC1.
What is the InChIKey of 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid?
The InChIKey is LFVPBNRNCOHMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-14-5-2-6-15(8-7-14)12(20)13-9(11(18)19)3-4-10(16)17/h9H,2-8H2,1H3,(H,13,20)(H,16,17)(H,18,19).
What are the key properties of 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid?
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid has a molecular weight of 287.32 g/mol, XLogP of -0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 61193503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).