[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxoazetidin-2-yl] acetate

C19H25N3O6 — CID 11703830

IUPAC[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H25N3O6/c1-11(2)9-14(20-19(26)27-10-13-7-5-4-6-8-13)16(24)21-15-17(25)22-18(15)28-12(3)23/h4-8,11,14-15,18H,9-10H2,1-3H3,(H,20,26)(H,21,24)(H,22,25)/t14-,15+,18-/m0/s1
InChIKeyBPWLNYHXMVOMFP-DAYGRLMNSA-N
MW391.42 g/mol
LogP0.83
Rot. Bonds8

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

[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxoazetidin-2-yl] acetate (PubChem CID 11703830) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxoazetidin-2-yl] acetate
PubChem CID11703830
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H25N3O6/c1-11(2)9-14(20-19(26)27-10-13-7-5-4-6-8-13)16(24)21-15-17(25)22-18(15)28-12(3)23/h4-8,11,14-15,18H,9-10H2,1-3H3,(H,20,26)(H,21,24)(H,22,25)/t14-,15+,18-/m0/s1
InChIKeyBPWLNYHXMVOMFP-DAYGRLMNSA-N
XLogP0.83
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 50.83
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)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxoazetidin-2-yl] acetate?
The IUPAC name of [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxoazetidin-2-yl] acetate (CID 11703830) is [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxoazetidin-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxoazetidin-2-yl] acetate?
The canonical SMILES for [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxoazetidin-2-yl] acetate is CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxoazetidin-2-yl] acetate?
The InChIKey is BPWLNYHXMVOMFP-DAYGRLMNSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-11(2)9-14(20-19(26)27-10-13-7-5-4-6-8-13)16(24)21-15-17(25)22-18(15)28-12(3)23/h4-8,11,14-15,18H,9-10H2,1-3H3,(H,20,26)(H,21,24)(H,22,25)/t14-,15+,18-/m0/s1.
What are the key properties of [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxoazetidin-2-yl] acetate?
[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxoazetidin-2-yl] acetate has a molecular weight of 391.42 g/mol, XLogP of 0.83, 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)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 11703830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).