2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid

C31H35N2O5P — CID 88776540

IUPAC2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
SMILESCCCCCN[C@@H]1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)C1OCC(C)=O
InChIInChI=1S/C31H35N2O5P/c1-3-4-14-21-32-27-28(35)33(29(27)38-22-23(2)34)30(31(36)37)39(24-15-8-5-9-16-24,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-13,15-20,27,29,32H,3-4,14,21-22H2,1-2H3,(H,36,37)/t27-,29?/m1/s1
InChIKeyRDUMIZBAIXNKIT-SCBLGKRXSA-N
MW546.60 g/mol
LogP3.12
Rot. Bonds13

About 2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid

2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid (PubChem CID 88776540) has the molecular formula C31H35N2O5P and a molecular weight of 546.60 g/mol. Its IUPAC name is 2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid.

Molecular Properties

Compound Name2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
PubChem CID88776540
Molecular FormulaC31H35N2O5P
Molecular Weight546.60 g/mol
Exact Mass546.23
IUPAC Name2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
SMILESCCCCCN[C@@H]1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)C1OCC(C)=O
InChIInChI=1S/C31H35N2O5P/c1-3-4-14-21-32-27-28(35)33(29(27)38-22-23(2)34)30(31(36)37)39(24-15-8-5-9-16-24,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-13,15-20,27,29,32H,3-4,14,21-22H2,1-2H3,(H,36,37)/t27-,29?/m1/s1
InChIKeyRDUMIZBAIXNKIT-SCBLGKRXSA-N
XLogP3.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?
The IUPAC name of 2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid (CID 88776540) is 2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid.
What is the SMILES notation for 2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?
The canonical SMILES for 2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid is CCCCCN[C@@H]1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)C1OCC(C)=O.
What is the InChIKey of 2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?
The InChIKey is RDUMIZBAIXNKIT-SCBLGKRXSA-N. The full InChI is InChI=1S/C31H35N2O5P/c1-3-4-14-21-32-27-28(35)33(29(27)38-22-23(2)34)30(31(36)37)39(24-15-8-5-9-16-24,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-13,15-20,27,29,32H,3-4,14,21-22H2,1-2H3,(H,36,37)/t27-,29?/m1/s1.
What are the key properties of 2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?
2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid has a molecular weight of 546.60 g/mol, XLogP of 3.12, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid is sourced from PubChem (CID 88776540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).