4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid

C12H22N4O5 — CID 88756231

IUPAC4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid
SMILESCC(C)CC(N)C(=O)C(C(=O)O)N(C(=O)CN)C(=O)CN
InChIInChI=1S/C12H22N4O5/c1-6(2)3-7(15)11(19)10(12(20)21)16(8(17)4-13)9(18)5-14/h6-7,10H,3-5,13-15H2,1-2H3,(H,20,21)
InChIKeyVUJDGFYTRQZYTD-UHFFFAOYSA-N
MW302.33 g/mol
LogP-2.35
Rot. Bonds8

About 4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid

4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid (PubChem CID 88756231) has the molecular formula C12H22N4O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid.

Molecular Properties

Compound Name4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid
PubChem CID88756231
Molecular FormulaC12H22N4O5
Molecular Weight302.33 g/mol
Exact Mass302.16
IUPAC Name4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid
SMILESCC(C)CC(N)C(=O)C(C(=O)O)N(C(=O)CN)C(=O)CN
InChIInChI=1S/C12H22N4O5/c1-6(2)3-7(15)11(19)10(12(20)21)16(8(17)4-13)9(18)5-14/h6-7,10H,3-5,13-15H2,1-2H3,(H,20,21)
InChIKeyVUJDGFYTRQZYTD-UHFFFAOYSA-N
XLogP-2.35
TPSA169.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
2-[(2-aminoacetyl)-(2-amino-4-methylpentanoyl)amino]-3-oxo-3-pyrrolidin-2-ylpropanoic acid
CID 70445810
tetrakis(2-aminoacetic acid);(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-aminopropanoic acid)
CID 23551161
CID 6369563
CID 6369563
2-amino-4-methylpentanoic acid;chromium
CID 88640601
(2S)-2-amino-4-methylpentanoic acid;hydrazine
CID 160824424
(2S)-2-amino-4-methylpentanoic acid;cerium
CID 86698944
sodium;(2S)-2-amino-4-methylpentanoic acid;hydride
CID 173065319
(2S)-2-amino-4-methylpentanoic acid;oxovanadium
CID 175017880
bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)
CID 57354298
2-[acetyl-(2-aminoacetyl)amino]-2-aminoacetic acid
CID 174764731
2-aminoacetic acid;(2S)-2-amino-4-methylpentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87699670

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid?
The IUPAC name of 4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid (CID 88756231) is 4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid.
What is the SMILES notation for 4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid?
The canonical SMILES for 4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid is CC(C)CC(N)C(=O)C(C(=O)O)N(C(=O)CN)C(=O)CN.
What is the InChIKey of 4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid?
The InChIKey is VUJDGFYTRQZYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O5/c1-6(2)3-7(15)11(19)10(12(20)21)16(8(17)4-13)9(18)5-14/h6-7,10H,3-5,13-15H2,1-2H3,(H,20,21).
What are the key properties of 4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid?
4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid has a molecular weight of 302.33 g/mol, XLogP of -2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[bis(2-aminoacetyl)amino]-6-methyl-3-oxoheptanoic acid is sourced from PubChem (CID 88756231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).