sodium 3-methoxy-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]azetidine-1-sulfonate

C15H18N3NaO8S — CID 70390899

IUPACsodium 3-methoxy-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]azetidine-1-sulfonate
SMILESCOC1(NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)CN(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C15H19N3O8S.Na/c1-10(16-14(21)26-8-11-6-4-3-5-7-11)12(19)17-15(25-2)9-18(13(15)20)27(22,23)24;/h3-7,10H,8-9H2,1-2H3,(H,16,21)(H,17,19)(H,22,23,24);/q;+1/p-1/t10-,15?;/m1./s1
InChIKeyNDIOXJPJZOSZFO-KOPACZMBSA-M
MW423.38 g/mol
LogP-3.93
Rot. Bonds7

About sodium 3-methoxy-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]azetidine-1-sulfonate

sodium 3-methoxy-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]azetidine-1-sulfonate (PubChem CID 70390899) has the molecular formula C15H18N3NaO8S and a molecular weight of 423.38 g/mol. Its IUPAC name is sodium 3-methoxy-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]azetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 3-methoxy-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]azetidine-1-sulfonate
PubChem CID70390899
Molecular FormulaC15H18N3NaO8S
Molecular Weight423.38 g/mol
Exact Mass423.07
IUPAC Namesodium 3-methoxy-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]azetidine-1-sulfonate
SMILESCOC1(NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)CN(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C15H19N3O8S.Na/c1-10(16-14(21)26-8-11-6-4-3-5-7-11)12(19)17-15(25-2)9-18(13(15)20)27(22,23)24;/h3-7,10H,8-9H2,1-2H3,(H,16,21)(H,17,19)(H,22,23,24);/q;+1/p-1/t10-,15?;/m1./s1
InChIKeyNDIOXJPJZOSZFO-KOPACZMBSA-M
XLogP-3.93
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 5-3.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-(methoxymethylamino)-1-oxopropan-2-yl]carbamate
CID 14333276
potassium (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate
CID 23692943
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 11199431
benzyl N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamate
CID 18106493

Frequently Asked Questions

What is the IUPAC name of sodium 3-methoxy-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]azetidine-1-sulfonate?
The IUPAC name of sodium 3-methoxy-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]azetidine-1-sulfonate (CID 70390899) is sodium 3-methoxy-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]azetidine-1-sulfonate.
What is the SMILES notation for sodium 3-methoxy-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]azetidine-1-sulfonate?
The canonical SMILES for sodium 3-methoxy-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]azetidine-1-sulfonate is COC1(NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)CN(S(=O)(=O)[O-])C1=O.[Na+].
What is the InChIKey of sodium 3-methoxy-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]azetidine-1-sulfonate?
The InChIKey is NDIOXJPJZOSZFO-KOPACZMBSA-M. The full InChI is InChI=1S/C15H19N3O8S.Na/c1-10(16-14(21)26-8-11-6-4-3-5-7-11)12(19)17-15(25-2)9-18(13(15)20)27(22,23)24;/h3-7,10H,8-9H2,1-2H3,(H,16,21)(H,17,19)(H,22,23,24);/q;+1/p-1/t10-,15?;/m1./s1.
What are the key properties of sodium 3-methoxy-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]azetidine-1-sulfonate?
sodium 3-methoxy-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]azetidine-1-sulfonate has a molecular weight of 423.38 g/mol, XLogP of -3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methoxy-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]azetidine-1-sulfonate is sourced from PubChem (CID 70390899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).