(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid

C21H28N4O6S — CID 57258256

IUPAC(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(OCCCON=C(N)N)cc2)C(=O)O)c1
InChIInChI=1S/C21H28N4O6S/c1-14-4-5-15(2)19(12-14)32(28,29)25-18(20(26)27)13-16-6-8-17(9-7-16)30-10-3-11-31-24-21(22)23/h4-9,12,18,25H,3,10-11,13H2,1-2H3,(H,26,27)(H4,22,23,24)/t18-/m0/s1
InChIKeyQPGOCSZLZCHTBS-SFHVURJKSA-N
MW464.54 g/mol
LogP1.25
Rot. Bonds12

About (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 57258256) has the molecular formula C21H28N4O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid
PubChem CID57258256
Molecular FormulaC21H28N4O6S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Name(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(OCCCON=C(N)N)cc2)C(=O)O)c1
InChIInChI=1S/C21H28N4O6S/c1-14-4-5-15(2)19(12-14)32(28,29)25-18(20(26)27)13-16-6-8-17(9-7-16)30-10-3-11-31-24-21(22)23/h4-9,12,18,25H,3,10-11,13H2,1-2H3,(H,26,27)(H4,22,23,24)/t18-/m0/s1
InChIKeyQPGOCSZLZCHTBS-SFHVURJKSA-N
XLogP1.25
TPSA166.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 51.25
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

3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid
CID 18322491
lithium carbamimidoyl-[3-[4-[(2S)-2-carboxy-2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]phenoxy]propoxy]azanide
CID 142012442
2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322523
2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322448
2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322476
(2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 59873661
(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid
CID 22946557
2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 22946565
2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322529
(2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 57128445
(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propaneperoxoate
CID 139931503
(2,2,2-trifluoroacetyl) (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate
CID 139931455

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid (CID 57258256) is (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid is Cc1ccc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(OCCCON=C(N)N)cc2)C(=O)O)c1.
What is the InChIKey of (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is QPGOCSZLZCHTBS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N4O6S/c1-14-4-5-15(2)19(12-14)32(28,29)25-18(20(26)27)13-16-6-8-17(9-7-16)30-10-3-11-31-24-21(22)23/h4-9,12,18,25H,3,10-11,13H2,1-2H3,(H,26,27)(H4,22,23,24)/t18-/m0/s1.
What are the key properties of (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 464.54 g/mol, XLogP of 1.25, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 57258256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).