2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid

C16H32N4O4S2 — CID 18222899

IUPAC2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(N)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C16H32N4O4S2/c1-25-9-6-11(18)14(21)19-12(5-3-4-8-17)15(22)20-13(16(23)24)7-10-26-2/h11-13H,3-10,17-18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyVBGGTAPDGFQMKF-UHFFFAOYSA-N
MW408.59 g/mol
LogP0.00
Rot. Bonds15

About 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18222899) has the molecular formula C16H32N4O4S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18222899
Molecular FormulaC16H32N4O4S2
Molecular Weight408.59 g/mol
Exact Mass408.19
IUPAC Name2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(N)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C16H32N4O4S2/c1-25-9-6-11(18)14(21)19-12(5-3-4-8-17)15(22)20-13(16(23)24)7-10-26-2/h11-13H,3-10,17-18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyVBGGTAPDGFQMKF-UHFFFAOYSA-N
XLogP0.00
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 50.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 19998151
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 71464640
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 19998175
2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18222902
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 145456898
5-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304521
6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18259524
6-amino-2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18259125
2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18259106
2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18311664
(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133109042
2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18307274

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18222899) is 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(N)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VBGGTAPDGFQMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O4S2/c1-25-9-6-11(18)14(21)19-12(5-3-4-8-17)15(22)20-13(16(23)24)7-10-26-2/h11-13H,3-10,17-18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 408.59 g/mol, XLogP of 0.00, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18222899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).