(2S)-2-benzamidopentanedioic acid

C12H13NO5 — CID 11345724

IUPAC(2S)-2-benzamidopentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1
InChIKeyLPJXPACOXRZCCP-VIFPVBQESA-N
MW251.24 g/mol
LogP0.73
Rot. Bonds6

About (2S)-2-benzamidopentanedioic acid

(2S)-2-benzamidopentanedioic acid (PubChem CID 11345724) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2S)-2-benzamidopentanedioic acid.

Molecular Properties

Compound Name(2S)-2-benzamidopentanedioic acid
PubChem CID11345724
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(2S)-2-benzamidopentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1
InChIKeyLPJXPACOXRZCCP-VIFPVBQESA-N
XLogP0.73
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamidopentanedioic acid?
The IUPAC name of (2S)-2-benzamidopentanedioic acid (CID 11345724) is (2S)-2-benzamidopentanedioic acid.
What is the SMILES notation for (2S)-2-benzamidopentanedioic acid?
The canonical SMILES for (2S)-2-benzamidopentanedioic acid is O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzamidopentanedioic acid?
The InChIKey is LPJXPACOXRZCCP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-benzamidopentanedioic acid?
(2S)-2-benzamidopentanedioic acid has a molecular weight of 251.24 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamidopentanedioic acid is sourced from PubChem (CID 11345724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).