3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid

C16H18N2O7 — CID 67902974

IUPAC3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1[C@@H](NC(=O)OCc2ccccc2)C(=O)N1CC(=O)O
InChIInChI=1S/C16H18N2O7/c19-12(20)7-6-11-14(15(23)18(11)8-13(21)22)17-16(24)25-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,17,24)(H,19,20)(H,21,22)/t11-,14+/m0/s1
InChIKeySNQYTQIQIZXHFP-SMDDNHRTSA-N
MW350.33 g/mol
LogP0.44
Rot. Bonds8

About 3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid

3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid (PubChem CID 67902974) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is 3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid
PubChem CID67902974
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Name3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1[C@@H](NC(=O)OCc2ccccc2)C(=O)N1CC(=O)O
InChIInChI=1S/C16H18N2O7/c19-12(20)7-6-11-14(15(23)18(11)8-13(21)22)17-16(24)25-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,17,24)(H,19,20)(H,21,22)/t11-,14+/m0/s1
InChIKeySNQYTQIQIZXHFP-SMDDNHRTSA-N
XLogP0.44
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435
2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 13470792
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-(2-hydroxycyclopropyl)carbamate
CID 69099067
2-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]acetic acid
CID 66566868
benzyl N-[(2R,3S)-2-(aminomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 118411324
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
sodium;(2R,3R)-2-(carbamoyloxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;hydrate
CID 70419213
potassium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 23708792
methyl 3-[4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoate
CID 67630207

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid (CID 67902974) is 3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid is O=C(O)CC[C@H]1[C@@H](NC(=O)OCc2ccccc2)C(=O)N1CC(=O)O.
What is the InChIKey of 3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid?
The InChIKey is SNQYTQIQIZXHFP-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H18N2O7/c19-12(20)7-6-11-14(15(23)18(11)8-13(21)22)17-16(24)25-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,17,24)(H,19,20)(H,21,22)/t11-,14+/m0/s1.
What are the key properties of 3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid?
3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid has a molecular weight of 350.33 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-1-(carboxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoic acid is sourced from PubChem (CID 67902974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).