(4S)-7-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-4-methylheptanoic acid

C16H25N3O4S — CID 59254233

IUPAC(4S)-7-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-4-methylheptanoic acid
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](C)CCC(=O)O)cc1
InChIInChI=1S/C16H25N3O4S/c1-12(7-10-15(20)21)4-3-11-18-16(17)19-24(22,23)14-8-5-13(2)6-9-14/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,20,21)(H3,17,18,19)/t12-/m0/s1
InChIKeyFGCVKIZZMUPVEI-LBPRGKRZSA-N
MW355.46 g/mol
LogP1.87
Rot. Bonds9

About (4S)-7-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-4-methylheptanoic acid

(4S)-7-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-4-methylheptanoic acid (PubChem CID 59254233) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is (4S)-7-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-4-methylheptanoic acid.

Molecular Properties

Compound Name(4S)-7-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-4-methylheptanoic acid
PubChem CID59254233
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name(4S)-7-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-4-methylheptanoic acid
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](C)CCC(=O)O)cc1
InChIInChI=1S/C16H25N3O4S/c1-12(7-10-15(20)21)4-3-11-18-16(17)19-24(22,23)14-8-5-13(2)6-9-14/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,20,21)(H3,17,18,19)/t12-/m0/s1
InChIKeyFGCVKIZZMUPVEI-LBPRGKRZSA-N
XLogP1.87
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (4S)-7-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-4-methylheptanoic acid?
The IUPAC name of (4S)-7-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-4-methylheptanoic acid (CID 59254233) is (4S)-7-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-4-methylheptanoic acid.
What is the SMILES notation for (4S)-7-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-4-methylheptanoic acid?
The canonical SMILES for (4S)-7-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-4-methylheptanoic acid is Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](C)CCC(=O)O)cc1.
What is the InChIKey of (4S)-7-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-4-methylheptanoic acid?
The InChIKey is FGCVKIZZMUPVEI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-12(7-10-15(20)21)4-3-11-18-16(17)19-24(22,23)14-8-5-13(2)6-9-14/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,20,21)(H3,17,18,19)/t12-/m0/s1.
What are the key properties of (4S)-7-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-4-methylheptanoic acid?
(4S)-7-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-4-methylheptanoic acid has a molecular weight of 355.46 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-4-methylheptanoic acid is sourced from PubChem (CID 59254233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).