[(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate

C21H22N4O6 — CID 18392500

IUPAC[(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H22N4O6/c1-13(26)31-20-17(19(28)25-20)24-18(27)16(11-15-9-5-6-10-22-15)23-21(29)30-12-14-7-3-2-4-8-14/h2-10,16-17,20H,11-12H2,1H3,(H,23,29)(H,24,27)(H,25,28)/t16-,17+,20-/m0/s1
InChIKeyLSSZWYGBFKUWDH-QKLQHJQFSA-N
MW426.43 g/mol
LogP0.42
Rot. Bonds8

About [(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate

[(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate (PubChem CID 18392500) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is [(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate
PubChem CID18392500
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name[(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H22N4O6/c1-13(26)31-20-17(19(28)25-20)24-18(27)16(11-15-9-5-6-10-22-15)23-21(29)30-12-14-7-3-2-4-8-14/h2-10,16-17,20H,11-12H2,1H3,(H,23,29)(H,24,27)(H,25,28)/t16-,17+,20-/m0/s1
InChIKeyLSSZWYGBFKUWDH-QKLQHJQFSA-N
XLogP0.42
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate with MolForge

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Related Compounds

[(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
CID 57011545
benzyl N-[(2S)-1-[[(2S,3S)-2-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70097158
benzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate
CID 67719105
2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
CID 103666139
[(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate
CID 101337948
benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10005341
benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate
CID 22978520
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
benzyl N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]carbamate
CID 1131245
4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid
CID 90876921
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate?
The IUPAC name of [(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate (CID 18392500) is [(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate?
The canonical SMILES for [(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate is CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccn1)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate?
The InChIKey is LSSZWYGBFKUWDH-QKLQHJQFSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-13(26)31-20-17(19(28)25-20)24-18(27)16(11-15-9-5-6-10-22-15)23-21(29)30-12-14-7-3-2-4-8-14/h2-10,16-17,20H,11-12H2,1H3,(H,23,29)(H,24,27)(H,25,28)/t16-,17+,20-/m0/s1.
What are the key properties of [(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate?
[(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate has a molecular weight of 426.43 g/mol, XLogP of 0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate is sourced from PubChem (CID 18392500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).