(2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid

C20H26N4O6S — CID 59873661

IUPAC(2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
SMILESNC(N)=NOCCCOc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H26N4O6S/c21-20(22)23-30-12-4-11-29-17-9-7-15(8-10-17)13-18(19(25)26)24-31(27,28)14-16-5-2-1-3-6-16/h1-3,5-10,18,24H,4,11-14H2,(H,25,26)(H4,21,22,23)/t18-/m0/s1
InChIKeyUQKZBEGHFWRHRH-SFHVURJKSA-N
MW450.52 g/mol
LogP0.78
Rot. Bonds13

About (2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid

(2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid (PubChem CID 59873661) has the molecular formula C20H26N4O6S and a molecular weight of 450.52 g/mol. Its IUPAC name is (2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
PubChem CID59873661
Molecular FormulaC20H26N4O6S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC Name(2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
SMILESNC(N)=NOCCCOc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H26N4O6S/c21-20(22)23-30-12-4-11-29-17-9-7-15(8-10-17)13-18(19(25)26)24-31(27,28)14-16-5-2-1-3-6-16/h1-3,5-10,18,24H,4,11-14H2,(H,25,26)(H4,21,22,23)/t18-/m0/s1
InChIKeyUQKZBEGHFWRHRH-SFHVURJKSA-N
XLogP0.78
TPSA166.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322523
2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322476
3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid
CID 18322491
(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid
CID 57258256
(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid
CID 22946557
(2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 10322684
2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322529
2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride
CID 70042858
2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322448
(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2-nitrophenyl)methylsulfonylamino]propaneperoxoate
CID 139931510
(2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 57128445
2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 22946565

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid (CID 59873661) is (2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid is NC(N)=NOCCCOc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?
The InChIKey is UQKZBEGHFWRHRH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N4O6S/c21-20(22)23-30-12-4-11-29-17-9-7-15(8-10-17)13-18(19(25)26)24-31(27,28)14-16-5-2-1-3-6-16/h1-3,5-10,18,24H,4,11-14H2,(H,25,26)(H4,21,22,23)/t18-/m0/s1.
What are the key properties of (2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?
(2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid has a molecular weight of 450.52 g/mol, XLogP of 0.78, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid is sourced from PubChem (CID 59873661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).