(2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid

Name: (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₁₇NO₄ — CID 168986361

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid

SMILESNC[C@@H](C(=O)O)c1ccc(COC(=O)c2ccccc2)cc1

InChIInChI=1S/C17H17NO4/c18-10-15(16(19)20)13-8-6-12(7-9-13)11-22-17(21)14-4-2-1-3-5-14/h1-9,15H,10-11,18H2,(H,19,20)/t15-/m1/s1

InChIKeyBZWINDCJXXYYLP-OAHLLOKOSA-N

MW299.33 g/mol

LogP2.17

Rot. Bonds6

About (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid

(2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid (PubChem CID 168986361) has the molecular formula C₁₇H₁₇NO₄ and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name	(2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid
PubChem CID	168986361
Molecular Formula	C₁₇H₁₇NO₄
Molecular Weight	299.33 g/mol
Exact Mass	299.12
IUPAC Name	(2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid
SMILES	NC[C@@H](C(=O)O)c1ccc(COC(=O)c2ccccc2)cc1
InChI	InChI=1S/C17H17NO4/c18-10-15(16(19)20)13-8-6-12(7-9-13)11-22-17(21)14-4-2-1-3-5-14/h1-9,15H,10-11,18H2,(H,19,20)/t15-/m1/s1
InChIKey	BZWINDCJXXYYLP-OAHLLOKOSA-N
XLogP	2.17
TPSA	89.62 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.33
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid?

The IUPAC name of (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid (CID 168986361) is (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid?

The canonical SMILES for (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid is NC[C@@H](C(=O)O)c1ccc(COC(=O)c2ccccc2)cc1.

What is the InChIKey of (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid?

The InChIKey is BZWINDCJXXYYLP-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17NO4/c18-10-15(16(19)20)13-8-6-12(7-9-13)11-22-17(21)14-4-2-1-3-5-14/h1-9,15H,10-11,18H2,(H,19,20)/t15-/m1/s1.

What are the key properties of (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid?

(2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 168986361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 168986361 — identifiers, structure, computed properties (public domain)

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