(2S,3R)-2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]-3-sulfamoylphenyl]phenyl]methylamino]-3-hydroxybutanoic acid

C18H23N5O5S — CID 144893555

IUPAC(2S,3R)-2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]-3-sulfamoylphenyl]phenyl]methylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NCc1ccc(-c2cccc(S(N)(=O)=O)c2/C(N)=N/N)cc1)C(=O)O
InChIInChI=1S/C18H23N5O5S/c1-10(24)16(18(25)26)22-9-11-5-7-12(8-6-11)13-3-2-4-14(29(21,27)28)15(13)17(19)23-20/h2-8,10,16,22,24H,9,20H2,1H3,(H2,19,23)(H,25,26)(H2,21,27,28)/t10-,16+/m1/s1
InChIKeyNPQQBINXEIRQMU-HWPZZCPQSA-N
MW421.48 g/mol
LogP-0.50
Rot. Bonds8

About (2S,3R)-2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]-3-sulfamoylphenyl]phenyl]methylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]-3-sulfamoylphenyl]phenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 144893555) has the molecular formula C18H23N5O5S and a molecular weight of 421.48 g/mol. Its IUPAC name is (2S,3R)-2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]-3-sulfamoylphenyl]phenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]-3-sulfamoylphenyl]phenyl]methylamino]-3-hydroxybutanoic acid
PubChem CID144893555
Molecular FormulaC18H23N5O5S
Molecular Weight421.48 g/mol
Exact Mass421.14
IUPAC Name(2S,3R)-2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]-3-sulfamoylphenyl]phenyl]methylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NCc1ccc(-c2cccc(S(N)(=O)=O)c2/C(N)=N/N)cc1)C(=O)O
InChIInChI=1S/C18H23N5O5S/c1-10(24)16(18(25)26)22-9-11-5-7-12(8-6-11)13-3-2-4-14(29(21,27)28)15(13)17(19)23-20/h2-8,10,16,22,24H,9,20H2,1H3,(H2,19,23)(H,25,26)(H2,21,27,28)/t10-,16+/m1/s1
InChIKeyNPQQBINXEIRQMU-HWPZZCPQSA-N
XLogP-0.50
TPSA194.12 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.48
LogP ≤ 5-0.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-amino-2-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-6-sulfamoylbenzenecarboximidamide
CID 144893266
2-[(4-fluorophenyl)methylamino]-3-hydroxybutanoic acid
CID 82364357
(2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid
CID 158563738
3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 118266609
N'-diazenyl-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-6-sulfamoylbenzenecarboximidamide
CID 172953180
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 10315945
(2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid
CID 88770479
3-hydroxy-2-[(4-phenoxyphenyl)methylamino]butanamide
CID 57057226
3-methyl-2-[(4-phenylphenyl)methylamino]pentanamide
CID 77328442
(2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid
CID 175909373

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]-3-sulfamoylphenyl]phenyl]methylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]-3-sulfamoylphenyl]phenyl]methylamino]-3-hydroxybutanoic acid (CID 144893555) is (2S,3R)-2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]-3-sulfamoylphenyl]phenyl]methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]-3-sulfamoylphenyl]phenyl]methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]-3-sulfamoylphenyl]phenyl]methylamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NCc1ccc(-c2cccc(S(N)(=O)=O)c2/C(N)=N/N)cc1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]-3-sulfamoylphenyl]phenyl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is NPQQBINXEIRQMU-HWPZZCPQSA-N. The full InChI is InChI=1S/C18H23N5O5S/c1-10(24)16(18(25)26)22-9-11-5-7-12(8-6-11)13-3-2-4-14(29(21,27)28)15(13)17(19)23-20/h2-8,10,16,22,24H,9,20H2,1H3,(H2,19,23)(H,25,26)(H2,21,27,28)/t10-,16+/m1/s1.
What are the key properties of (2S,3R)-2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]-3-sulfamoylphenyl]phenyl]methylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]-3-sulfamoylphenyl]phenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 421.48 g/mol, XLogP of -0.50, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]-3-sulfamoylphenyl]phenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 144893555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).