tert-butyl (2S)-2-amino-2-benzyl-3-oxo-3-[(2-oxo-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate

C16H23N2O5PS — CID 154218703

IUPACtert-butyl (2S)-2-amino-2-benzyl-3-oxo-3-[(2-oxo-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate
SMILESCC(C)(C)OC(=O)[C@](N)(Cc1ccccc1)C(=O)NP1(=O)OCCS1
InChIInChI=1S/C16H23N2O5PS/c1-15(2,3)23-14(20)16(17,11-12-7-5-4-6-8-12)13(19)18-24(21)22-9-10-25-24/h4-8H,9-11,17H2,1-3H3,(H,18,19,21)/t16-,24?/m0/s1
InChIKeyKPDJZXUJNLHOPB-FXIRQEPWSA-N
MW386.41 g/mol
LogP2.26
Rot. Bonds5

About tert-butyl (2S)-2-amino-2-benzyl-3-oxo-3-[(2-oxo-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate

tert-butyl (2S)-2-amino-2-benzyl-3-oxo-3-[(2-oxo-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate (PubChem CID 154218703) has the molecular formula C16H23N2O5PS and a molecular weight of 386.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-2-benzyl-3-oxo-3-[(2-oxo-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-2-benzyl-3-oxo-3-[(2-oxo-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate
PubChem CID154218703
Molecular FormulaC16H23N2O5PS
Molecular Weight386.41 g/mol
Exact Mass386.11
IUPAC Nametert-butyl (2S)-2-amino-2-benzyl-3-oxo-3-[(2-oxo-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate
SMILESCC(C)(C)OC(=O)[C@](N)(Cc1ccccc1)C(=O)NP1(=O)OCCS1
InChIInChI=1S/C16H23N2O5PS/c1-15(2,3)23-14(20)16(17,11-12-7-5-4-6-8-12)13(19)18-24(21)22-9-10-25-24/h4-8H,9-11,17H2,1-3H3,(H,18,19,21)/t16-,24?/m0/s1
InChIKeyKPDJZXUJNLHOPB-FXIRQEPWSA-N
XLogP2.26
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate
CID 172718011
(2S)-2-[[(2S)-2-amino-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-6-bromo-5-oxohexanoic acid
CID 87471124
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
CID 22557178
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
tert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate
CID 91037731
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-2-benzyl-3-oxo-3-[(2-oxo-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-amino-2-benzyl-3-oxo-3-[(2-oxo-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate (CID 154218703) is tert-butyl (2S)-2-amino-2-benzyl-3-oxo-3-[(2-oxo-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-2-benzyl-3-oxo-3-[(2-oxo-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-2-benzyl-3-oxo-3-[(2-oxo-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate is CC(C)(C)OC(=O)[C@](N)(Cc1ccccc1)C(=O)NP1(=O)OCCS1.
What is the InChIKey of tert-butyl (2S)-2-amino-2-benzyl-3-oxo-3-[(2-oxo-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate?
The InChIKey is KPDJZXUJNLHOPB-FXIRQEPWSA-N. The full InChI is InChI=1S/C16H23N2O5PS/c1-15(2,3)23-14(20)16(17,11-12-7-5-4-6-8-12)13(19)18-24(21)22-9-10-25-24/h4-8H,9-11,17H2,1-3H3,(H,18,19,21)/t16-,24?/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-2-benzyl-3-oxo-3-[(2-oxo-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate?
tert-butyl (2S)-2-amino-2-benzyl-3-oxo-3-[(2-oxo-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate has a molecular weight of 386.41 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-2-benzyl-3-oxo-3-[(2-oxo-1,3,2λ5-oxathiaphospholan-2-yl)amino]propanoate is sourced from PubChem (CID 154218703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).