[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid

C19H21N3O3 — CID 174231934

IUPAC[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid
SMILESC[C@@H](/C=C/c1ccccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C19H21N3O3/c1-14(10-11-16-9-5-6-12-20-16)21-18(23)17(22-19(24)25)13-15-7-3-2-4-8-15/h2-12,14,17,22H,13H2,1H3,(H,21,23)(H,24,25)/b11-10+/t14-,17-/m0/s1
InChIKeyOMOQAOOQIGXSCZ-AQSRPURJSA-N
MW339.40 g/mol
LogP2.48
Rot. Bonds7

About [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid

[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid (PubChem CID 174231934) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid
PubChem CID174231934
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid
SMILESC[C@@H](/C=C/c1ccccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C19H21N3O3/c1-14(10-11-16-9-5-6-12-20-16)21-18(23)17(22-19(24)25)13-15-7-3-2-4-8-15/h2-12,14,17,22H,13H2,1H3,(H,21,23)(H,24,25)/b11-10+/t14-,17-/m0/s1
InChIKeyOMOQAOOQIGXSCZ-AQSRPURJSA-N
XLogP2.48
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid
CID 174231941
benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 174231921
[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamic acid
CID 134556289
N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 118066536
[1-[(1-hydrazinyl-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 122529674
ethyl (E)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoate
CID 5365131
N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide
CID 6474666
(2S)-2-(carboxyamino)-3-pyridin-2-ylpropanoic acid
CID 90150229
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate
CID 155556968

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid (CID 174231934) is [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid is C[C@@H](/C=C/c1ccccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)O.
What is the InChIKey of [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid?
The InChIKey is OMOQAOOQIGXSCZ-AQSRPURJSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-14(10-11-16-9-5-6-12-20-16)21-18(23)17(22-19(24)25)13-15-7-3-2-4-8-15/h2-12,14,17,22H,13H2,1H3,(H,21,23)(H,24,25)/b11-10+/t14-,17-/m0/s1.
What are the key properties of [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid?
[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid has a molecular weight of 339.40 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 174231934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).