3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid

C19H21N3O3 — CID 124750079

IUPAC3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid
SMILESCN(CC(=O)Nc1cccc(C(=O)O)c1)[C@H](c1ccccn1)C1CC1
InChIInChI=1S/C19H21N3O3/c1-22(18(13-8-9-13)16-7-2-3-10-20-16)12-17(23)21-15-6-4-5-14(11-15)19(24)25/h2-7,10-11,13,18H,8-9,12H2,1H3,(H,21,23)(H,24,25)/t18-/m0/s1
InChIKeyCCKOLTBLCYLHDY-SFHVURJKSA-N
MW339.40 g/mol
LogP2.80
Rot. Bonds7

About 3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid

3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid (PubChem CID 124750079) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid
PubChem CID124750079
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid
SMILESCN(CC(=O)Nc1cccc(C(=O)O)c1)[C@H](c1ccccn1)C1CC1
InChIInChI=1S/C19H21N3O3/c1-22(18(13-8-9-13)16-7-2-3-10-20-16)12-17(23)21-15-6-4-5-14(11-15)19(24)25/h2-7,10-11,13,18H,8-9,12H2,1H3,(H,21,23)(H,24,25)/t18-/m0/s1
InChIKeyCCKOLTBLCYLHDY-SFHVURJKSA-N
XLogP2.80
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[2-[methyl-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]amino]acetyl]amino]benzoic acid
CID 124848013
N-[cyclopropyl(pyridin-2-yl)methyl]-3-(1H-imidazol-2-yl)-N-methylbenzamide
CID 77098209
N-[3-[1-[[2-(1-cyclopropylethylamino)-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide
CID 43065532
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-phenylpropanamide
CID 2658720
3-[(2-cycloheptylacetyl)amino]benzoic acid
CID 115909872
N-(3-aminophenyl)-2-[3,3-dimethylbutan-2-yl(methyl)amino]acetamide
CID 55006642
3-[[2-[1-(4-chlorophenyl)ethyl-methylamino]acetyl]amino]-N-cyclopropylbenzamide
CID 46573730
2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]-N-phenylacetamide
CID 111858641
N-(3-chlorophenyl)-3-[4-[(S)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]propanamide
CID 124749868
3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid
CID 91843953
3-acetamido-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 41042353
N-(3-acetylphenyl)-2-[benzyl(cyclohexyl)amino]acetamide
CID 52688849

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid (CID 124750079) is 3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid is CN(CC(=O)Nc1cccc(C(=O)O)c1)[C@H](c1ccccn1)C1CC1.
What is the InChIKey of 3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid?
The InChIKey is CCKOLTBLCYLHDY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-22(18(13-8-9-13)16-7-2-3-10-20-16)12-17(23)21-15-6-4-5-14(11-15)19(24)25/h2-7,10-11,13,18H,8-9,12H2,1H3,(H,21,23)(H,24,25)/t18-/m0/s1.
What are the key properties of 3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid?
3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid has a molecular weight of 339.40 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid is sourced from PubChem (CID 124750079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).