8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid

C13H24N4O4 — CID 139592638

IUPAC8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid
SMILESN[C@@H](CCCN1CN2CCCC(C(=O)O)N(C2)C1)C(=O)O
InChIInChI=1S/C13H24N4O4/c14-10(12(18)19)3-1-5-15-7-16-6-2-4-11(13(20)21)17(8-15)9-16/h10-11H,1-9,14H2,(H,18,19)(H,20,21)/t10-,11?/m0/s1
InChIKeyCUKJBRJZLBDTFN-VUWPPUDQSA-N
MW300.36 g/mol
LogP-0.78
Rot. Bonds6

About 8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid

8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid (PubChem CID 139592638) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is 8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid.

Molecular Properties

Compound Name8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid
PubChem CID139592638
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC Name8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid
SMILESN[C@@H](CCCN1CN2CCCC(C(=O)O)N(C2)C1)C(=O)O
InChIInChI=1S/C13H24N4O4/c14-10(12(18)19)3-1-5-15-7-16-6-2-4-11(13(20)21)17(8-15)9-16/h10-11H,1-9,14H2,(H,18,19)(H,20,21)/t10-,11?/m0/s1
InChIKeyCUKJBRJZLBDTFN-VUWPPUDQSA-N
XLogP-0.78
TPSA110.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid with MolForge

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Related Compounds

(2R)-2,5-diamino-5-oxopentanoic acid;(2S)-1-hydroxypyrrolidine-2-carboxylic acid
CID 67068650
(2S)-2,6-diaminohexanoic acid;(2S)-1-prop-2-enylpyrrolidine-2-carboxylic acid
CID 70226223
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid
CID 160629894
(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid
CID 67280679
(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide
CID 131697995
2,6-diaminoheptanedioic acid
CID 865
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid
CID 72941547
2-amino-5-pyrrolidin-1-ylpentanamide
CID 64990875
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676
2-amino-5-piperidin-1-ylpentanamide
CID 89453537
(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 11218768

Frequently Asked Questions

What is the IUPAC name of 8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid?
The IUPAC name of 8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid (CID 139592638) is 8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid.
What is the SMILES notation for 8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid?
The canonical SMILES for 8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid is N[C@@H](CCCN1CN2CCCC(C(=O)O)N(C2)C1)C(=O)O.
What is the InChIKey of 8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid?
The InChIKey is CUKJBRJZLBDTFN-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H24N4O4/c14-10(12(18)19)3-1-5-15-7-16-6-2-4-11(13(20)21)17(8-15)9-16/h10-11H,1-9,14H2,(H,18,19)(H,20,21)/t10-,11?/m0/s1.
What are the key properties of 8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid?
8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of -0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4S)-4-amino-4-carboxybutyl]-1,6,8-triazabicyclo[4.3.1]decane-2-carboxylic acid is sourced from PubChem (CID 139592638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).