(2S)-2-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)acetate

C16H13ClNO4- — CID 6933877

IUPAC(2S)-2-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)acetate
SMILESO=C(N[C@H](C(=O)[O-])c1ccc(Cl)cc1)OCc1ccccc1
InChIInChI=1S/C16H14ClNO4/c17-13-8-6-12(7-9-13)14(15(19)20)18-16(21)22-10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,18,21)(H,19,20)/p-1/t14-/m0/s1
InChIKeyPLEBVGZLNNCTET-AWEZNQCLSA-M
MW318.74 g/mol
LogP2.06
Rot. Bonds5

About (2S)-2-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)acetate

(2S)-2-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 6933877) has the molecular formula C16H13ClNO4- and a molecular weight of 318.74 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)acetate
PubChem CID6933877
Molecular FormulaC16H13ClNO4-
Molecular Weight318.74 g/mol
Exact Mass318.05
IUPAC Name(2S)-2-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)acetate
SMILESO=C(N[C@H](C(=O)[O-])c1ccc(Cl)cc1)OCc1ccccc1
InChIInChI=1S/C16H14ClNO4/c17-13-8-6-12(7-9-13)14(15(19)20)18-16(21)22-10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,18,21)(H,19,20)/p-1/t14-/m0/s1
InChIKeyPLEBVGZLNNCTET-AWEZNQCLSA-M
XLogP2.06
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)acetate (CID 6933877) is (2S)-2-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)acetate is O=C(N[C@H](C(=O)[O-])c1ccc(Cl)cc1)OCc1ccccc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is PLEBVGZLNNCTET-AWEZNQCLSA-M. The full InChI is InChI=1S/C16H14ClNO4/c17-13-8-6-12(7-9-13)14(15(19)20)18-16(21)22-10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,18,21)(H,19,20)/p-1/t14-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)acetate?
(2S)-2-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 318.74 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 6933877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).