5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid

C12H21N3O5 — CID 115439361

IUPAC5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid
SMILESNCC1(C(=O)NC(CCC(N)=O)C(=O)O)CCOCC1
InChIInChI=1S/C12H21N3O5/c13-7-12(3-5-20-6-4-12)11(19)15-8(10(17)18)1-2-9(14)16/h8H,1-7,13H2,(H2,14,16)(H,15,19)(H,17,18)
InChIKeyXUCBQSPKGSWVPP-UHFFFAOYSA-N
MW287.32 g/mol
LogP-1.42
Rot. Bonds7

About 5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid

5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 115439361) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID115439361
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid
SMILESNCC1(C(=O)NC(CCC(N)=O)C(=O)O)CCOCC1
InChIInChI=1S/C12H21N3O5/c13-7-12(3-5-20-6-4-12)11(19)15-8(10(17)18)1-2-9(14)16/h8H,1-7,13H2,(H2,14,16)(H,15,19)(H,17,18)
InChIKeyXUCBQSPKGSWVPP-UHFFFAOYSA-N
XLogP-1.42
TPSA144.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid
CID 113310101
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid
CID 115439531
(2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid
CID 115439404
(2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]pentanedioic acid
CID 113311657
(2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-hydroxybutanoic acid
CID 107825006
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride
CID 120922194
4-(aminomethyl)-N-hexan-3-yloxane-4-carboxamide
CID 62117621
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate
CID 115439497
2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]-4-hydroxybutanoic acid
CID 115443988
(2R)-2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]hexanedioic acid
CID 107835682
4-(aminomethyl)-N-[(2S)-1-hydroxypropan-2-yl]oxane-4-carboxamide
CID 107219096
4-(aminomethyl)-N-(6-methylheptan-2-yl)oxane-4-carboxamide;hydrochloride
CID 120917393

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid (CID 115439361) is 5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid is NCC1(C(=O)NC(CCC(N)=O)C(=O)O)CCOCC1.
What is the InChIKey of 5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is XUCBQSPKGSWVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c13-7-12(3-5-20-6-4-12)11(19)15-8(10(17)18)1-2-9(14)16/h8H,1-7,13H2,(H2,14,16)(H,15,19)(H,17,18).
What are the key properties of 5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid?
5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 287.32 g/mol, XLogP of -1.42, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 115439361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).