(2S)-6-(phenylmethoxycarbonylamino)-2-(thiophene-2-carbonylamino)hexanoic acid

C19H22N2O5S — CID 44586530

IUPAC(2S)-6-(phenylmethoxycarbonylamino)-2-(thiophene-2-carbonylamino)hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)c1cccs1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H22N2O5S/c22-17(16-10-6-12-27-16)21-15(18(23)24)9-4-5-11-20-19(25)26-13-14-7-2-1-3-8-14/h1-3,6-8,10,12,15H,4-5,9,11,13H2,(H,20,25)(H,21,22)(H,23,24)/t15-/m0/s1
InChIKeyAQCVVGWXCDKQLI-HNNXBMFYSA-N
MW390.46 g/mol
LogP3.03
Rot. Bonds10

About (2S)-6-(phenylmethoxycarbonylamino)-2-(thiophene-2-carbonylamino)hexanoic acid

(2S)-6-(phenylmethoxycarbonylamino)-2-(thiophene-2-carbonylamino)hexanoic acid (PubChem CID 44586530) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is (2S)-6-(phenylmethoxycarbonylamino)-2-(thiophene-2-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(phenylmethoxycarbonylamino)-2-(thiophene-2-carbonylamino)hexanoic acid
PubChem CID44586530
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name(2S)-6-(phenylmethoxycarbonylamino)-2-(thiophene-2-carbonylamino)hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)c1cccs1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H22N2O5S/c22-17(16-10-6-12-27-16)21-15(18(23)24)9-4-5-11-20-19(25)26-13-14-7-2-1-3-8-14/h1-3,6-8,10,12,15H,4-5,9,11,13H2,(H,20,25)(H,21,22)(H,23,24)/t15-/m0/s1
InChIKeyAQCVVGWXCDKQLI-HNNXBMFYSA-N
XLogP3.03
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(phenylmethoxycarbonylamino)-2-(thiophene-2-carbonylamino)hexanoic acid?
The IUPAC name of (2S)-6-(phenylmethoxycarbonylamino)-2-(thiophene-2-carbonylamino)hexanoic acid (CID 44586530) is (2S)-6-(phenylmethoxycarbonylamino)-2-(thiophene-2-carbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-(phenylmethoxycarbonylamino)-2-(thiophene-2-carbonylamino)hexanoic acid?
The canonical SMILES for (2S)-6-(phenylmethoxycarbonylamino)-2-(thiophene-2-carbonylamino)hexanoic acid is O=C(NCCCC[C@H](NC(=O)c1cccs1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-6-(phenylmethoxycarbonylamino)-2-(thiophene-2-carbonylamino)hexanoic acid?
The InChIKey is AQCVVGWXCDKQLI-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c22-17(16-10-6-12-27-16)21-15(18(23)24)9-4-5-11-20-19(25)26-13-14-7-2-1-3-8-14/h1-3,6-8,10,12,15H,4-5,9,11,13H2,(H,20,25)(H,21,22)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-6-(phenylmethoxycarbonylamino)-2-(thiophene-2-carbonylamino)hexanoic acid?
(2S)-6-(phenylmethoxycarbonylamino)-2-(thiophene-2-carbonylamino)hexanoic acid has a molecular weight of 390.46 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(phenylmethoxycarbonylamino)-2-(thiophene-2-carbonylamino)hexanoic acid is sourced from PubChem (CID 44586530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).