2-[[2-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid

C16H25N5O3 — CID 59847624

IUPAC2-[[2-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESN[C@@H]1CCC(NC(=O)CN(CC(=O)O)Cc2ccccn2)C[C@@H]1N
InChIInChI=1S/C16H25N5O3/c17-13-5-4-11(7-14(13)18)20-15(22)9-21(10-16(23)24)8-12-3-1-2-6-19-12/h1-3,6,11,13-14H,4-5,7-10,17-18H2,(H,20,22)(H,23,24)/t11?,13-,14+/m1/s1
InChIKeyVSGOHQKEEPUUSM-WLPIGLKUSA-N
MW335.41 g/mol
LogP-0.71
Rot. Bonds7

About 2-[[2-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid

2-[[2-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid (PubChem CID 59847624) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[[2-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid
PubChem CID59847624
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name2-[[2-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESN[C@@H]1CCC(NC(=O)CN(CC(=O)O)Cc2ccccn2)C[C@@H]1N
InChIInChI=1S/C16H25N5O3/c17-13-5-4-11(7-14(13)18)20-15(22)9-21(10-16(23)24)8-12-3-1-2-6-19-12/h1-3,6,11,13-14H,4-5,7-10,17-18H2,(H,20,22)(H,23,24)/t11?,13-,14+/m1/s1
InChIKeyVSGOHQKEEPUUSM-WLPIGLKUSA-N
XLogP-0.71
TPSA134.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic 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

N-[(1R,3R)-3-aminocyclopentyl]-2-[methyl(pyridin-2-ylmethyl)amino]acetamide
CID 56868905
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
2-[acetyl(pyridin-2-ylmethyl)amino]-N-cycloheptylacetamide
CID 113163426
azanylidyneoxidanium;carbon monoxide;2-[carboxymethyl(pyridin-2-ylmethyl)amino]acetic acid;rhenium
CID 10344552
2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 101405847
15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
CID 90804342
2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 176507613
4-amino-N-cyclopropyl-3-[methyl(pyridin-2-ylmethyl)amino]butanamide
CID 66431406
N-cyclopentyl-3-pyridin-2-ylpropanamide
CID 78980134
3-[acetyl(pyridin-2-ylmethyl)amino]-N-cycloheptylpropanamide
CID 113120220
N-cycloheptyl-3-pyridin-2-ylpropanamide
CID 110389210
2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid
CID 166268238

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid (CID 59847624) is 2-[[2-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid is N[C@@H]1CCC(NC(=O)CN(CC(=O)O)Cc2ccccn2)C[C@@H]1N.
What is the InChIKey of 2-[[2-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The InChIKey is VSGOHQKEEPUUSM-WLPIGLKUSA-N. The full InChI is InChI=1S/C16H25N5O3/c17-13-5-4-11(7-14(13)18)20-15(22)9-21(10-16(23)24)8-12-3-1-2-6-19-12/h1-3,6,11,13-14H,4-5,7-10,17-18H2,(H,20,22)(H,23,24)/t11?,13-,14+/m1/s1.
What are the key properties of 2-[[2-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid?
2-[[2-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid has a molecular weight of 335.41 g/mol, XLogP of -0.71, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(3S,4R)-3,4-diaminocyclohexyl]amino]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 59847624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).