trans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid

C13H25BN2O5 — CID 164949494

IUPACtrans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid
SMILESNCC(=O)N[C@H]1CCC[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C13H25BN2O5/c15-9-11(17)16-10-4-3-6-13(8-10,12(18)19)5-1-2-7-14(20)21/h10,20-21H,1-9,15H2,(H,16,17)(H,18,19)/t10-,13+/m0/s1
InChIKeyJBDIZCVTRROQGE-GXFFZTMASA-N
MW300.16 g/mol
LogP-0.28
Rot. Bonds8

About trans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid

trans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid (PubChem CID 164949494) has the molecular formula C13H25BN2O5 and a molecular weight of 300.16 g/mol. Its IUPAC name is trans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid
PubChem CID164949494
Molecular FormulaC13H25BN2O5
Molecular Weight300.16 g/mol
Exact Mass300.19
IUPAC Nametrans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid
SMILESNCC(=O)N[C@H]1CCC[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C13H25BN2O5/c15-9-11(17)16-10-4-3-6-13(8-10,12(18)19)5-1-2-7-14(20)21/h10,20-21H,1-9,15H2,(H,16,17)(H,18,19)/t10-,13+/m0/s1
InChIKeyJBDIZCVTRROQGE-GXFFZTMASA-N
XLogP-0.28
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic 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

trans-(1R,3S)-3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid
CID 164994753
trans-(1R,3S)-3-amino-1-(4-boronobutyl)cyclopentane-1-carboxylic acid
CID 158364506
trans-(1R,3S)-1-[4-[hydroxy(methyl)boranyl]butyl]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 167649309
1-[5-(1-carboxycyclopentyl)pentyl]cyclopentane-1-carboxylic acid
CID 54469920
2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 66832567
1-[2-[(3,3-dimethylcyclopentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 114543563
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid
CID 175868953
1-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 55062097
1-[5-(1-carboxycyclohexyl)pentyl]cyclohexane-1-carboxylic acid
CID 19090977
1-(4-carboxybutyl)cyclobutane-1-carboxylic acid
CID 54177362
(2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 151845994
(2S,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 151845990

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid (CID 164949494) is trans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid is NCC(=O)N[C@H]1CCC[C@@](CCCCB(O)O)(C(=O)O)C1.
What is the InChIKey of trans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid?
The InChIKey is JBDIZCVTRROQGE-GXFFZTMASA-N. The full InChI is InChI=1S/C13H25BN2O5/c15-9-11(17)16-10-4-3-6-13(8-10,12(18)19)5-1-2-7-14(20)21/h10,20-21H,1-9,15H2,(H,16,17)(H,18,19)/t10-,13+/m0/s1.
What are the key properties of trans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid?
trans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid has a molecular weight of 300.16 g/mol, XLogP of -0.28, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-[(2-aminoacetyl)amino]-1-(4-boronobutyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164949494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).