3-[(2S)-2-amino-2-carboxyethyl]-4-carbamoylbenzoic acid;benzimidazol-2-one

C18H16N4O6 — CID 67175102

IUPAC3-[(2S)-2-amino-2-carboxyethyl]-4-carbamoylbenzoic acid;benzimidazol-2-one
SMILESNC(=O)c1ccc(C(=O)O)cc1C[C@H](N)C(=O)O.O=C1N=c2ccccc2=N1
InChIInChI=1S/C11H12N2O5.C7H4N2O/c12-8(11(17)18)4-6-3-5(10(15)16)1-2-7(6)9(13)14;10-7-8-5-3-1-2-4-6(5)9-7/h1-3,8H,4,12H2,(H2,13,14)(H,15,16)(H,17,18);1-4H/t8-;/m0./s1
InChIKeyWVOCBMXPUPQLSL-QRPNPIFTSA-N
MW384.35 g/mol
LogP-0.50
Rot. Bonds5

About 3-[(2S)-2-amino-2-carboxyethyl]-4-carbamoylbenzoic acid;benzimidazol-2-one

3-[(2S)-2-amino-2-carboxyethyl]-4-carbamoylbenzoic acid;benzimidazol-2-one (PubChem CID 67175102) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is 3-[(2S)-2-amino-2-carboxyethyl]-4-carbamoylbenzoic acid;benzimidazol-2-one.

Molecular Properties

Compound Name3-[(2S)-2-amino-2-carboxyethyl]-4-carbamoylbenzoic acid;benzimidazol-2-one
PubChem CID67175102
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC Name3-[(2S)-2-amino-2-carboxyethyl]-4-carbamoylbenzoic acid;benzimidazol-2-one
SMILESNC(=O)c1ccc(C(=O)O)cc1C[C@H](N)C(=O)O.O=C1N=c2ccccc2=N1
InChIInChI=1S/C11H12N2O5.C7H4N2O/c12-8(11(17)18)4-6-3-5(10(15)16)1-2-7(6)9(13)14;10-7-8-5-3-1-2-4-6(5)9-7/h1-3,8H,4,12H2,(H2,13,14)(H,15,16)(H,17,18);1-4H/t8-;/m0./s1
InChIKeyWVOCBMXPUPQLSL-QRPNPIFTSA-N
XLogP-0.50
TPSA185.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-2-carboxyethyl]-4-carbamoylbenzoic acid;benzimidazol-2-one?
The IUPAC name of 3-[(2S)-2-amino-2-carboxyethyl]-4-carbamoylbenzoic acid;benzimidazol-2-one (CID 67175102) is 3-[(2S)-2-amino-2-carboxyethyl]-4-carbamoylbenzoic acid;benzimidazol-2-one.
What is the SMILES notation for 3-[(2S)-2-amino-2-carboxyethyl]-4-carbamoylbenzoic acid;benzimidazol-2-one?
The canonical SMILES for 3-[(2S)-2-amino-2-carboxyethyl]-4-carbamoylbenzoic acid;benzimidazol-2-one is NC(=O)c1ccc(C(=O)O)cc1C[C@H](N)C(=O)O.O=C1N=c2ccccc2=N1.
What is the InChIKey of 3-[(2S)-2-amino-2-carboxyethyl]-4-carbamoylbenzoic acid;benzimidazol-2-one?
The InChIKey is WVOCBMXPUPQLSL-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H12N2O5.C7H4N2O/c12-8(11(17)18)4-6-3-5(10(15)16)1-2-7(6)9(13)14;10-7-8-5-3-1-2-4-6(5)9-7/h1-3,8H,4,12H2,(H2,13,14)(H,15,16)(H,17,18);1-4H/t8-;/m0./s1.
What are the key properties of 3-[(2S)-2-amino-2-carboxyethyl]-4-carbamoylbenzoic acid;benzimidazol-2-one?
3-[(2S)-2-amino-2-carboxyethyl]-4-carbamoylbenzoic acid;benzimidazol-2-one has a molecular weight of 384.35 g/mol, XLogP of -0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-2-carboxyethyl]-4-carbamoylbenzoic acid;benzimidazol-2-one is sourced from PubChem (CID 67175102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).