(2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid

C30H41N3O6S — CID 70416379

IUPAC(2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid
SMILESCCOC(=O)C(CCCCC1CCN(C(=O)OCc2ccccc2)CC1)N[C@@H](CSc1ccccc1N)C(=O)O
InChIInChI=1S/C30H41N3O6S/c1-2-38-29(36)25(32-26(28(34)35)21-40-27-15-9-7-13-24(27)31)14-8-6-10-22-16-18-33(19-17-22)30(37)39-20-23-11-4-3-5-12-23/h3-5,7,9,11-13,15,22,25-26,32H,2,6,8,10,14,16-21,31H2,1H3,(H,34,35)/t25?,26-/m0/s1
InChIKeyHFRQVGHYVDZSOB-AMVUTOCUSA-N
MW571.74 g/mol
LogP4.94
Rot. Bonds15

About (2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid

(2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid (PubChem CID 70416379) has the molecular formula C30H41N3O6S and a molecular weight of 571.74 g/mol. Its IUPAC name is (2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid
PubChem CID70416379
Molecular FormulaC30H41N3O6S
Molecular Weight571.74 g/mol
Exact Mass571.27
IUPAC Name(2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid
SMILESCCOC(=O)C(CCCCC1CCN(C(=O)OCc2ccccc2)CC1)N[C@@H](CSc1ccccc1N)C(=O)O
InChIInChI=1S/C30H41N3O6S/c1-2-38-29(36)25(32-26(28(34)35)21-40-27-15-9-7-13-24(27)31)14-8-6-10-22-16-18-33(19-17-22)30(37)39-20-23-11-4-3-5-12-23/h3-5,7,9,11-13,15,22,25-26,32H,2,6,8,10,14,16-21,31H2,1H3,(H,34,35)/t25?,26-/m0/s1
InChIKeyHFRQVGHYVDZSOB-AMVUTOCUSA-N
XLogP4.94
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.74
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid?
The IUPAC name of (2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid (CID 70416379) is (2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid is CCOC(=O)C(CCCCC1CCN(C(=O)OCc2ccccc2)CC1)N[C@@H](CSc1ccccc1N)C(=O)O.
What is the InChIKey of (2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid?
The InChIKey is HFRQVGHYVDZSOB-AMVUTOCUSA-N. The full InChI is InChI=1S/C30H41N3O6S/c1-2-38-29(36)25(32-26(28(34)35)21-40-27-15-9-7-13-24(27)31)14-8-6-10-22-16-18-33(19-17-22)30(37)39-20-23-11-4-3-5-12-23/h3-5,7,9,11-13,15,22,25-26,32H,2,6,8,10,14,16-21,31H2,1H3,(H,34,35)/t25?,26-/m0/s1.
What are the key properties of (2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid?
(2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid has a molecular weight of 571.74 g/mol, XLogP of 4.94, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid is sourced from PubChem (CID 70416379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).