[(2S,3S)-3-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate

C22H29N3O6 — CID 10320532

IUPAC[(2S,3S)-3-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H29N3O6/c1-14(26)31-21-18(20(28)25-21)24-19(27)17(12-15-8-4-2-5-9-15)23-22(29)30-13-16-10-6-3-7-11-16/h3,6-7,10-11,15,17-18,21H,2,4-5,8-9,12-13H2,1H3,(H,23,29)(H,24,27)(H,25,28)/t17-,18+,21-/m0/s1
InChIKeyPIPQWRCPMBKXCD-UEXGIBASSA-N
MW431.49 g/mol
LogP1.76
Rot. Bonds8

About [(2S,3S)-3-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate

[(2S,3S)-3-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate (PubChem CID 10320532) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is [(2S,3S)-3-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
PubChem CID10320532
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name[(2S,3S)-3-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H29N3O6/c1-14(26)31-21-18(20(28)25-21)24-19(27)17(12-15-8-4-2-5-9-15)23-22(29)30-13-16-10-6-3-7-11-16/h3,6-7,10-11,15,17-18,21H,2,4-5,8-9,12-13H2,1H3,(H,23,29)(H,24,27)(H,25,28)/t17-,18+,21-/m0/s1
InChIKeyPIPQWRCPMBKXCD-UEXGIBASSA-N
XLogP1.76
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate?
The IUPAC name of [(2S,3S)-3-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate (CID 10320532) is [(2S,3S)-3-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-3-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate?
The canonical SMILES for [(2S,3S)-3-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate is CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2S,3S)-3-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate?
The InChIKey is PIPQWRCPMBKXCD-UEXGIBASSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-14(26)31-21-18(20(28)25-21)24-19(27)17(12-15-8-4-2-5-9-15)23-22(29)30-13-16-10-6-3-7-11-16/h3,6-7,10-11,15,17-18,21H,2,4-5,8-9,12-13H2,1H3,(H,23,29)(H,24,27)(H,25,28)/t17-,18+,21-/m0/s1.
What are the key properties of [(2S,3S)-3-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate?
[(2S,3S)-3-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate has a molecular weight of 431.49 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 10320532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).