(2R)-2-amino-5-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoic acid

C22H25N3O5S — CID 15951532

IUPAC(2R)-2-amino-5-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoic acid
SMILESN[C@H](CCCOc1ccc(CNCc2ccc3cc(C(=O)NO)sc3c2)cc1)C(=O)O
InChIInChI=1S/C22H25N3O5S/c23-18(22(27)28)2-1-9-30-17-7-4-14(5-8-17)12-24-13-15-3-6-16-11-20(21(26)25-29)31-19(16)10-15/h3-8,10-11,18,24,29H,1-2,9,12-13,23H2,(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyFHZLXCMJKSJSAS-GOSISDBHSA-N
MW443.53 g/mol
LogP2.88
Rot. Bonds11

About (2R)-2-amino-5-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoic acid

(2R)-2-amino-5-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoic acid (PubChem CID 15951532) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is (2R)-2-amino-5-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-5-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoic acid
PubChem CID15951532
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name(2R)-2-amino-5-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoic acid
SMILESN[C@H](CCCOc1ccc(CNCc2ccc3cc(C(=O)NO)sc3c2)cc1)C(=O)O
InChIInChI=1S/C22H25N3O5S/c23-18(22(27)28)2-1-9-30-17-7-4-14(5-8-17)12-24-13-15-3-6-16-11-20(21(26)25-29)31-19(16)10-15/h3-8,10-11,18,24,29H,1-2,9,12-13,23H2,(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyFHZLXCMJKSJSAS-GOSISDBHSA-N
XLogP2.88
TPSA133.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate
CID 88946176
N-hydroxy-6-[1-[(4-methoxyphenyl)methylamino]butyl]-1-benzothiophene-2-carboxamide
CID 15604833
2-amino-4-[(4-ethoxyphenyl)methylamino]butanoic acid
CID 115241193
N-[3-[4-(hydroxycarbamoyl)phenoxy]propyl]-1-benzothiophene-2-carboxamide
CID 87108183
2-amino-3-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 115240669
2-amino-3-(naphthalen-2-ylmethylamino)propanoic acid
CID 115240733
N-(2-amino-5-fluorophenyl)-6-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-benzothiophene-2-carboxamide
CID 68799194
2-amino-12-(4-nitrophenoxy)dodecanoic acid
CID 145451105
2-amino-5-quinolin-6-yloxypentanoic acid
CID 112519211
CID 88967264
CID 88967264
6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid
CID 68864110
6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid
CID 169229532

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoic acid?
The IUPAC name of (2R)-2-amino-5-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoic acid (CID 15951532) is (2R)-2-amino-5-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoic acid.
What is the SMILES notation for (2R)-2-amino-5-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoic acid?
The canonical SMILES for (2R)-2-amino-5-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoic acid is N[C@H](CCCOc1ccc(CNCc2ccc3cc(C(=O)NO)sc3c2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-5-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoic acid?
The InChIKey is FHZLXCMJKSJSAS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N3O5S/c23-18(22(27)28)2-1-9-30-17-7-4-14(5-8-17)12-24-13-15-3-6-16-11-20(21(26)25-29)31-19(16)10-15/h3-8,10-11,18,24,29H,1-2,9,12-13,23H2,(H,25,26)(H,27,28)/t18-/m1/s1.
What are the key properties of (2R)-2-amino-5-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoic acid?
(2R)-2-amino-5-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoic acid has a molecular weight of 443.53 g/mol, XLogP of 2.88, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoic acid is sourced from PubChem (CID 15951532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).