(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid

C31H30N2O7 — CID 10929613

IUPAC(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid
SMILESC=CCOc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2COC[C@H]2C(=O)O)cc1
InChIInChI=1S/C31H30N2O7/c1-2-15-39-21-13-11-20(12-14-21)16-27(29(34)33-19-38-18-28(33)30(35)36)32-31(37)40-17-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26/h2-14,26-28H,1,15-19H2,(H,32,37)(H,35,36)/t27-,28-/m0/s1
InChIKeyUAYHFDHSRKZUBW-NSOVKSMOSA-N
MW542.59 g/mol
LogP3.97
Rot. Bonds10

About (4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid

(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid (PubChem CID 10929613) has the molecular formula C31H30N2O7 and a molecular weight of 542.59 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid
PubChem CID10929613
Molecular FormulaC31H30N2O7
Molecular Weight542.59 g/mol
Exact Mass542.21
IUPAC Name(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid
SMILESC=CCOc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2COC[C@H]2C(=O)O)cc1
InChIInChI=1S/C31H30N2O7/c1-2-15-39-21-13-11-20(12-14-21)16-27(29(34)33-19-38-18-28(33)30(35)36)32-31(37)40-17-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26/h2-14,26-28H,1,15-19H2,(H,32,37)(H,35,36)/t27-,28-/m0/s1
InChIKeyUAYHFDHSRKZUBW-NSOVKSMOSA-N
XLogP3.97
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid (CID 10929613) is (4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid is C=CCOc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2COC[C@H]2C(=O)O)cc1.
What is the InChIKey of (4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is UAYHFDHSRKZUBW-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H30N2O7/c1-2-15-39-21-13-11-20(12-14-21)16-27(29(34)33-19-38-18-28(33)30(35)36)32-31(37)40-17-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26/h2-14,26-28H,1,15-19H2,(H,32,37)(H,35,36)/t27-,28-/m0/s1.
What are the key properties of (4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid?
(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 542.59 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 10929613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).