(2S)-5-(diaminomethylideneamino)-2-[3,4-dihydro-2H-chromen-6-ylsulfonyl(methyl)amino]pentanoic acid

C16H24N4O5S — CID 141152065

IUPAC(2S)-5-(diaminomethylideneamino)-2-[3,4-dihydro-2H-chromen-6-ylsulfonyl(methyl)amino]pentanoic acid
SMILESCN([C@@H](CCCN=C(N)N)C(=O)O)S(=O)(=O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C16H24N4O5S/c1-20(13(15(21)22)5-2-8-19-16(17)18)26(23,24)12-6-7-14-11(10-12)4-3-9-25-14/h6-7,10,13H,2-5,8-9H2,1H3,(H,21,22)(H4,17,18,19)/t13-/m0/s1
InChIKeySGCDMOWXMWGESH-ZDUSSCGKSA-N
MW384.46 g/mol
LogP0.14
Rot. Bonds8

About (2S)-5-(diaminomethylideneamino)-2-[3,4-dihydro-2H-chromen-6-ylsulfonyl(methyl)amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[3,4-dihydro-2H-chromen-6-ylsulfonyl(methyl)amino]pentanoic acid (PubChem CID 141152065) has the molecular formula C16H24N4O5S and a molecular weight of 384.46 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[3,4-dihydro-2H-chromen-6-ylsulfonyl(methyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[3,4-dihydro-2H-chromen-6-ylsulfonyl(methyl)amino]pentanoic acid
PubChem CID141152065
Molecular FormulaC16H24N4O5S
Molecular Weight384.46 g/mol
Exact Mass384.15
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[3,4-dihydro-2H-chromen-6-ylsulfonyl(methyl)amino]pentanoic acid
SMILESCN([C@@H](CCCN=C(N)N)C(=O)O)S(=O)(=O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C16H24N4O5S/c1-20(13(15(21)22)5-2-8-19-16(17)18)26(23,24)12-6-7-14-11(10-12)4-3-9-25-14/h6-7,10,13H,2-5,8-9H2,1H3,(H,21,22)(H4,17,18,19)/t13-/m0/s1
InChIKeySGCDMOWXMWGESH-ZDUSSCGKSA-N
XLogP0.14
TPSA148.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 50.14
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)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid
CID 141340289
(2S)-5-(diaminomethylideneamino)-2-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid
CID 68992122
3-(3,4-dihydro-2H-chromen-6-ylsulfonyl)propan-1-amine
CID 116853275
3,4-dihydro-2H-chromene-6-sulfonic acid
CID 22471808
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]acetamide
CID 51313250
N-(2-aminoethyl)-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 62688441
3,4-dihydro-2H-chromene-6-sulfonyl chloride;ethane
CID 123201735
N-(2-aminoethyl)-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 120895832
2-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-N-methylethanamine
CID 116853389
(3S,4S)-1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103880
5-amino-5-(3,4-dihydro-2H-chromen-6-yl)pentanamide
CID 54907654
4-amino-4-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethylbutanamide
CID 65297971

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[3,4-dihydro-2H-chromen-6-ylsulfonyl(methyl)amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[3,4-dihydro-2H-chromen-6-ylsulfonyl(methyl)amino]pentanoic acid (CID 141152065) is (2S)-5-(diaminomethylideneamino)-2-[3,4-dihydro-2H-chromen-6-ylsulfonyl(methyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[3,4-dihydro-2H-chromen-6-ylsulfonyl(methyl)amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[3,4-dihydro-2H-chromen-6-ylsulfonyl(methyl)amino]pentanoic acid is CN([C@@H](CCCN=C(N)N)C(=O)O)S(=O)(=O)c1ccc2c(c1)CCCO2.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[3,4-dihydro-2H-chromen-6-ylsulfonyl(methyl)amino]pentanoic acid?
The InChIKey is SGCDMOWXMWGESH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N4O5S/c1-20(13(15(21)22)5-2-8-19-16(17)18)26(23,24)12-6-7-14-11(10-12)4-3-9-25-14/h6-7,10,13H,2-5,8-9H2,1H3,(H,21,22)(H4,17,18,19)/t13-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[3,4-dihydro-2H-chromen-6-ylsulfonyl(methyl)amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[3,4-dihydro-2H-chromen-6-ylsulfonyl(methyl)amino]pentanoic acid has a molecular weight of 384.46 g/mol, XLogP of 0.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[3,4-dihydro-2H-chromen-6-ylsulfonyl(methyl)amino]pentanoic acid is sourced from PubChem (CID 141152065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).