sodium (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate

C17H15ClNNaO4 — CID 23706602

IUPACsodium (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)[O-])OCc1ccccc1.[Na+]
InChIInChI=1S/C17H16ClNO4.Na/c18-14-8-6-12(7-9-14)10-15(16(20)21)19-17(22)23-11-13-4-2-1-3-5-13;/h1-9,15H,10-11H2,(H,19,22)(H,20,21);/q;+1/p-1/t15-;/m0./s1
InChIKeyFYJDYSJBMNZSCV-RSAXXLAASA-M
MW355.75 g/mol
LogP-1.07
Rot. Bonds6

About sodium (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate

sodium (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 23706602) has the molecular formula C17H15ClNNaO4 and a molecular weight of 355.75 g/mol. Its IUPAC name is sodium (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namesodium (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID23706602
Molecular FormulaC17H15ClNNaO4
Molecular Weight355.75 g/mol
Exact Mass355.06
IUPAC Namesodium (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)[O-])OCc1ccccc1.[Na+]
InChIInChI=1S/C17H16ClNO4.Na/c18-14-8-6-12(7-9-14)10-15(16(20)21)19-17(22)23-11-13-4-2-1-3-5-13;/h1-9,15H,10-11H2,(H,19,22)(H,20,21);/q;+1/p-1/t15-;/m0./s1
InChIKeyFYJDYSJBMNZSCV-RSAXXLAASA-M
XLogP-1.07
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.75
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of sodium (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 23706602) is sodium (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for sodium (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for sodium (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)[O-])OCc1ccccc1.[Na+].
What is the InChIKey of sodium (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is FYJDYSJBMNZSCV-RSAXXLAASA-M. The full InChI is InChI=1S/C17H16ClNO4.Na/c18-14-8-6-12(7-9-14)10-15(16(20)21)19-17(22)23-11-13-4-2-1-3-5-13;/h1-9,15H,10-11H2,(H,19,22)(H,20,21);/q;+1/p-1/t15-;/m0./s1.
What are the key properties of sodium (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
sodium (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 355.75 g/mol, XLogP of -1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 23706602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).