(2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid

C15H18N2O5 — CID 11779889

IUPAC(2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid
SMILESN[C@H](C(=O)O)C(OCc1ccccc1)C1CN2C(=O)C[C@@H]2O1
InChIInChI=1S/C15H18N2O5/c16-13(15(19)20)14(21-8-9-4-2-1-3-5-9)10-7-17-11(18)6-12(17)22-10/h1-5,10,12-14H,6-8,16H2,(H,19,20)/t10?,12-,13-,14?/m0/s1
InChIKeyONUQJDJWASXREU-IFFXXYNGSA-N
MW306.32 g/mol
LogP-0.06
Rot. Bonds6

About (2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid

(2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid (PubChem CID 11779889) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid
PubChem CID11779889
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid
SMILESN[C@H](C(=O)O)C(OCc1ccccc1)C1CN2C(=O)C[C@@H]2O1
InChIInChI=1S/C15H18N2O5/c16-13(15(19)20)14(21-8-9-4-2-1-3-5-9)10-7-17-11(18)6-12(17)22-10/h1-5,10,12-14H,6-8,16H2,(H,19,20)/t10?,12-,13-,14?/m0/s1
InChIKeyONUQJDJWASXREU-IFFXXYNGSA-N
XLogP-0.06
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 10776876
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 70345313
benzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 67717218
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 142645246
2-amino-3-phenylmethoxybutanoic acid;hydrochloride
CID 53434211
(2R)-2-amino-2-phenylmethoxyacetamide
CID 129192787
(2S)-2-[(1S,2S)-2-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]oxirane
CID 11313389
benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
CID 70589039
1-[amino(phenylmethoxy)methyl]cyclopentane-1-carboxylic acid
CID 69222417
benzyl (5S)-3-oxo-5-propan-2-yl-1,2-oxazolidine-2-carboxylate
CID 11288508
benzyl N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]carbamate
CID 124505476

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid (CID 11779889) is (2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid is N[C@H](C(=O)O)C(OCc1ccccc1)C1CN2C(=O)C[C@@H]2O1.
What is the InChIKey of (2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid?
The InChIKey is ONUQJDJWASXREU-IFFXXYNGSA-N. The full InChI is InChI=1S/C15H18N2O5/c16-13(15(19)20)14(21-8-9-4-2-1-3-5-9)10-7-17-11(18)6-12(17)22-10/h1-5,10,12-14H,6-8,16H2,(H,19,20)/t10?,12-,13-,14?/m0/s1.
What are the key properties of (2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid?
(2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid has a molecular weight of 306.32 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 11779889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).