2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid

C19H32N4O5S — CID 77333969

IUPAC2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid
SMILESCCCCS(=O)(=O)N(C)C(Cc1ccc(OCCCCN=C(N)N)cc1)C(=O)O
InChIInChI=1S/C19H32N4O5S/c1-3-4-13-29(26,27)23(2)17(18(24)25)14-15-7-9-16(10-8-15)28-12-6-5-11-22-19(20)21/h7-10,17H,3-6,11-14H2,1-2H3,(H,24,25)(H4,20,21,22)
InChIKeyHQKPWEBUUACJDA-UHFFFAOYSA-N
MW428.56 g/mol
LogP1.18
Rot. Bonds14

About 2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid

2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid (PubChem CID 77333969) has the molecular formula C19H32N4O5S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid
PubChem CID77333969
Molecular FormulaC19H32N4O5S
Molecular Weight428.56 g/mol
Exact Mass428.21
IUPAC Name2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid
SMILESCCCCS(=O)(=O)N(C)C(Cc1ccc(OCCCCN=C(N)N)cc1)C(=O)O
InChIInChI=1S/C19H32N4O5S/c1-3-4-13-29(26,27)23(2)17(18(24)25)14-15-7-9-16(10-8-15)28-12-6-5-11-22-19(20)21/h7-10,17H,3-6,11-14H2,1-2H3,(H,24,25)(H4,20,21,22)
InChIKeyHQKPWEBUUACJDA-UHFFFAOYSA-N
XLogP1.18
TPSA148.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid
CID 59925523
2-[2-(4-pentoxyphenyl)ethyl]guanidine
CID 161155288
propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate
CID 147302084
2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine
CID 20620092
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
CID 59925525
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid
CID 100557107
2-fluoro-3-(4-pentoxyphenyl)propanoic acid
CID 81358817
(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid
CID 10863000
3-(4-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951930
3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22685131
(2S)-2-(butylsulfonylamino)-3-[4-(4-cyanobutoxy)phenyl]propanoic acid
CID 150910857

Frequently Asked Questions

What is the IUPAC name of 2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid?
The IUPAC name of 2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid (CID 77333969) is 2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid is CCCCS(=O)(=O)N(C)C(Cc1ccc(OCCCCN=C(N)N)cc1)C(=O)O.
What is the InChIKey of 2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid?
The InChIKey is HQKPWEBUUACJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O5S/c1-3-4-13-29(26,27)23(2)17(18(24)25)14-15-7-9-16(10-8-15)28-12-6-5-11-22-19(20)21/h7-10,17H,3-6,11-14H2,1-2H3,(H,24,25)(H4,20,21,22).
What are the key properties of 2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid?
2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid has a molecular weight of 428.56 g/mol, XLogP of 1.18, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid is sourced from PubChem (CID 77333969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).