(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid

C19H32N4O5S — CID 59925523

IUPAC(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCN=C(N)N)cc1)C(=O)O
InChIInChI=1S/C19H32N4O5S/c1-2-3-13-29(26,27)23-17(18(24)25)14-15-7-9-16(10-8-15)28-12-6-4-5-11-22-19(20)21/h7-10,17,23H,2-6,11-14H2,1H3,(H,24,25)(H4,20,21,22)/t17-/m0/s1
InChIKeyONAJCQPIRKDABR-KRWDZBQOSA-N
MW428.56 g/mol
LogP1.22
Rot. Bonds15

About (2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid

(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid (PubChem CID 59925523) has the molecular formula C19H32N4O5S and a molecular weight of 428.56 g/mol. Its IUPAC name is (2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid
PubChem CID59925523
Molecular FormulaC19H32N4O5S
Molecular Weight428.56 g/mol
Exact Mass428.21
IUPAC Name(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCN=C(N)N)cc1)C(=O)O
InChIInChI=1S/C19H32N4O5S/c1-2-3-13-29(26,27)23-17(18(24)25)14-15-7-9-16(10-8-15)28-12-6-4-5-11-22-19(20)21/h7-10,17,23H,2-6,11-14H2,1H3,(H,24,25)(H4,20,21,22)/t17-/m0/s1
InChIKeyONAJCQPIRKDABR-KRWDZBQOSA-N
XLogP1.22
TPSA157.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.22
H-Bond Donors ≤ 54
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

(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
CID 59925525
(2S)-2-(butylsulfonylamino)-3-[4-(4-cyanobutoxy)phenyl]propanoic acid
CID 150910857
(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid
CID 10863000
methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
CID 10070417
(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid
CID 10458660
2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid
CID 77333969
2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid
CID 138111077
2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine
CID 20620092
3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid
CID 23576963
(2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid
CID 52982827
4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate
CID 175666295
benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate
CID 67674550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid (CID 59925523) is (2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid is CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCN=C(N)N)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid?
The InChIKey is ONAJCQPIRKDABR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H32N4O5S/c1-2-3-13-29(26,27)23-17(18(24)25)14-15-7-9-16(10-8-15)28-12-6-4-5-11-22-19(20)21/h7-10,17,23H,2-6,11-14H2,1H3,(H,24,25)(H4,20,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid?
(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid has a molecular weight of 428.56 g/mol, XLogP of 1.22, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid is sourced from PubChem (CID 59925523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).