3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid

C10H19N3O4S — CID 156544480

IUPAC3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid
SMILESCCC(CC(=O)O)/N=C(\N)NSCCCC(=O)O
InChIInChI=1S/C10H19N3O4S/c1-2-7(6-9(16)17)12-10(11)13-18-5-3-4-8(14)15/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H3,11,12,13)
InChIKeyXPURYEMEGYRHKK-UHFFFAOYSA-N
MW277.35 g/mol
LogP0.66
Rot. Bonds9

About 3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid

3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid (PubChem CID 156544480) has the molecular formula C10H19N3O4S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid.

Molecular Properties

Compound Name3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid
PubChem CID156544480
Molecular FormulaC10H19N3O4S
Molecular Weight277.35 g/mol
Exact Mass277.11
IUPAC Name3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid
SMILESCCC(CC(=O)O)/N=C(\N)NSCCCC(=O)O
InChIInChI=1S/C10H19N3O4S/c1-2-7(6-9(16)17)12-10(11)13-18-5-3-4-8(14)15/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H3,11,12,13)
InChIKeyXPURYEMEGYRHKK-UHFFFAOYSA-N
XLogP0.66
TPSA125.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 50.66
H-Bond Donors ≤ 54
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid
CID 118493112
3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid
CID 118493111
6-[[(2R)-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 163407483
bis(hexanedioic acid);propane-1,1-diol
CID 157289592
hexanoic acid;3-hydroxybutanoic acid
CID 174511432
ethanamine;hexanedioic acid
CID 173189130
acetamide;pentanedioic acid
CID 160895913
5-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-oxopentanoic acid
CID 106344071
4-[(1-amino-1-oxobutan-2-yl)amino]pentanoic acid
CID 87751829
pentanoic acid;urea;hydrochloride
CID 174794672
5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen
CID 158215657
3,4-diethylnonanedioic acid
CID 89315714

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid?
The IUPAC name of 3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid (CID 156544480) is 3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid.
What is the SMILES notation for 3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid?
The canonical SMILES for 3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid is CCC(CC(=O)O)/N=C(\N)NSCCCC(=O)O.
What is the InChIKey of 3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid?
The InChIKey is XPURYEMEGYRHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4S/c1-2-7(6-9(16)17)12-10(11)13-18-5-3-4-8(14)15/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H3,11,12,13).
What are the key properties of 3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid?
3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid has a molecular weight of 277.35 g/mol, XLogP of 0.66, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid is sourced from PubChem (CID 156544480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).