[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate

C19H25N3O4 — CID 7602942

IUPAC[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
SMILESC[C@H](OC(=O)c1ccccc1NCCO)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C19H25N3O4/c1-14(17(24)22-19(13-20)9-5-2-6-10-19)26-18(25)15-7-3-4-8-16(15)21-11-12-23/h3-4,7-8,14,21,23H,2,5-6,9-12H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyPFDQJTATSCOGGO-AWEZNQCLSA-N
MW359.43 g/mol
LogP1.98
Rot. Bonds7

About [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 7602942) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
PubChem CID7602942
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
SMILESC[C@H](OC(=O)c1ccccc1NCCO)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C19H25N3O4/c1-14(17(24)22-19(13-20)9-5-2-6-10-19)26-18(25)15-7-3-4-8-16(15)21-11-12-23/h3-4,7-8,14,21,23H,2,5-6,9-12H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyPFDQJTATSCOGGO-AWEZNQCLSA-N
XLogP1.98
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857605
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725085
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524931
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539388
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7812266
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203914
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524622
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602871
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814882
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568258
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149283
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602760

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate (CID 7602942) is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate is C[C@H](OC(=O)c1ccccc1NCCO)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The InChIKey is PFDQJTATSCOGGO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-14(17(24)22-19(13-20)9-5-2-6-10-19)26-18(25)15-7-3-4-8-16(15)21-11-12-23/h3-4,7-8,14,21,23H,2,5-6,9-12H2,1H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate?
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 359.43 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 7602942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).