2-[[methanesulfonamido(phenyl)methylidene]amino]-4-methylpentanoic acid

C14H20N2O4S — CID 18466860

IUPAC2-[[methanesulfonamido(phenyl)methylidene]amino]-4-methylpentanoic acid
SMILESCC(C)CC(/N=C(/NS(C)(=O)=O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-10(2)9-12(14(17)18)15-13(16-21(3,19)20)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyNMINPFAOZXBBJL-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.48
Rot. Bonds6

About 2-[[methanesulfonamido(phenyl)methylidene]amino]-4-methylpentanoic acid

2-[[methanesulfonamido(phenyl)methylidene]amino]-4-methylpentanoic acid (PubChem CID 18466860) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[[methanesulfonamido(phenyl)methylidene]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[methanesulfonamido(phenyl)methylidene]amino]-4-methylpentanoic acid
PubChem CID18466860
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[[methanesulfonamido(phenyl)methylidene]amino]-4-methylpentanoic acid
SMILESCC(C)CC(/N=C(/NS(C)(=O)=O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-10(2)9-12(14(17)18)15-13(16-21(3,19)20)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyNMINPFAOZXBBJL-UHFFFAOYSA-N
XLogP1.48
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(benzhydrylideneamino)-4-methylpentanoic acid
CID 87285851
4-methyl-2-phenyldiazenylpentanoic acid
CID 54441041
(2S)-4-methyl-2-(1-pyridin-2-ylethylideneamino)pentanoic acid
CID 102026365
N-[(C-phenyl-N-propan-2-ylcarbonimidoyl)sulfamoyl]benzenecarboximidate
CID 3339967
(2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate
CID 7472553
2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708
2-[[amino(phenyl)methylidene]amino]pentanoic acid
CID 154459361
4-chloro-3-(methanesulfonamido)-N-(3-methyl-1-phenylbutyl)benzamide
CID 49018159
2-[[4-fluoro-3-(methanesulfonamido)benzoyl]amino]-4-methylpentanoic acid
CID 119188500
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
N'-[(2R)-4-methylpentan-2-yl]benzohydrazide
CID 134953051
2-[(4-benzamidobenzoyl)amino]-4-methylpentanoic acid
CID 119188161

Frequently Asked Questions

What is the IUPAC name of 2-[[methanesulfonamido(phenyl)methylidene]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[methanesulfonamido(phenyl)methylidene]amino]-4-methylpentanoic acid (CID 18466860) is 2-[[methanesulfonamido(phenyl)methylidene]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[methanesulfonamido(phenyl)methylidene]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[methanesulfonamido(phenyl)methylidene]amino]-4-methylpentanoic acid is CC(C)CC(/N=C(/NS(C)(=O)=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[methanesulfonamido(phenyl)methylidene]amino]-4-methylpentanoic acid?
The InChIKey is NMINPFAOZXBBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10(2)9-12(14(17)18)15-13(16-21(3,19)20)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[methanesulfonamido(phenyl)methylidene]amino]-4-methylpentanoic acid?
2-[[methanesulfonamido(phenyl)methylidene]amino]-4-methylpentanoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methanesulfonamido(phenyl)methylidene]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18466860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).