(2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[(2-cyclohexyl-2-oxoethyl)amino]ethoxy]phenyl]propanoic acid

C26H31N3O4S — CID 87801007

IUPAC(2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[(2-cyclohexyl-2-oxoethyl)amino]ethoxy]phenyl]propanoic acid
SMILESO=C(CNCCOc1ccc(C[C@H](Nc2nc3ccccc3s2)C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C26H31N3O4S/c30-23(19-6-2-1-3-7-19)17-27-14-15-33-20-12-10-18(11-13-20)16-22(25(31)32)29-26-28-21-8-4-5-9-24(21)34-26/h4-5,8-13,19,22,27H,1-3,6-7,14-17H2,(H,28,29)(H,31,32)/t22-/m0/s1
InChIKeyWLVAJWLWSRNABK-QFIPXVFZSA-N
MW481.62 g/mol
LogP4.52
Rot. Bonds12

About (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[(2-cyclohexyl-2-oxoethyl)amino]ethoxy]phenyl]propanoic acid

(2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[(2-cyclohexyl-2-oxoethyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 87801007) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[(2-cyclohexyl-2-oxoethyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[(2-cyclohexyl-2-oxoethyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID87801007
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[(2-cyclohexyl-2-oxoethyl)amino]ethoxy]phenyl]propanoic acid
SMILESO=C(CNCCOc1ccc(C[C@H](Nc2nc3ccccc3s2)C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C26H31N3O4S/c30-23(19-6-2-1-3-7-19)17-27-14-15-33-20-12-10-18(11-13-20)16-22(25(31)32)29-26-28-21-8-4-5-9-24(21)34-26/h4-5,8-13,19,22,27H,1-3,6-7,14-17H2,(H,28,29)(H,31,32)/t22-/m0/s1
InChIKeyWLVAJWLWSRNABK-QFIPXVFZSA-N
XLogP4.52
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[(2-cyclohexyl-2-oxoethyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[(2-cyclohexyl-2-oxoethyl)amino]ethoxy]phenyl]propanoic acid (CID 87801007) is (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[(2-cyclohexyl-2-oxoethyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[(2-cyclohexyl-2-oxoethyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[(2-cyclohexyl-2-oxoethyl)amino]ethoxy]phenyl]propanoic acid is O=C(CNCCOc1ccc(C[C@H](Nc2nc3ccccc3s2)C(=O)O)cc1)C1CCCCC1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[(2-cyclohexyl-2-oxoethyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is WLVAJWLWSRNABK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N3O4S/c30-23(19-6-2-1-3-7-19)17-27-14-15-33-20-12-10-18(11-13-20)16-22(25(31)32)29-26-28-21-8-4-5-9-24(21)34-26/h4-5,8-13,19,22,27H,1-3,6-7,14-17H2,(H,28,29)(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[(2-cyclohexyl-2-oxoethyl)amino]ethoxy]phenyl]propanoic acid?
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[(2-cyclohexyl-2-oxoethyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 481.62 g/mol, XLogP of 4.52, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[2-[(2-cyclohexyl-2-oxoethyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 87801007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).