6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid

C15H30N4O4S — CID 170966325

IUPAC6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid
SMILESCNCCCCC(NC(=O)CNC(=O)C(CCSC)NC)C(=O)O
InChIInChI=1S/C15H30N4O4S/c1-16-8-5-4-6-12(15(22)23)19-13(20)10-18-14(21)11(17-2)7-9-24-3/h11-12,16-17H,4-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyWWEMZVQDZGSHHN-UHFFFAOYSA-N
MW362.50 g/mol
LogP-0.60
Rot. Bonds14

About 6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid

6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 170966325) has the molecular formula C15H30N4O4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid
PubChem CID170966325
Molecular FormulaC15H30N4O4S
Molecular Weight362.50 g/mol
Exact Mass362.20
IUPAC Name6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid
SMILESCNCCCCC(NC(=O)CNC(=O)C(CCSC)NC)C(=O)O
InChIInChI=1S/C15H30N4O4S/c1-16-8-5-4-6-12(15(22)23)19-13(20)10-18-14(21)11(17-2)7-9-24-3/h11-12,16-17H,4-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyWWEMZVQDZGSHHN-UHFFFAOYSA-N
XLogP-0.60
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18245421
N-(2-amino-2-oxoethyl)-2,6-bis(methylamino)hexanamide
CID 58661389
2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane
CID 142905874
3-amino-4-[[1-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18247057
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18257430
2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22652628
2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18303257
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18265480
6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid
CID 19997672
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539

Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid?
The IUPAC name of 6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid (CID 170966325) is 6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid is CNCCCCC(NC(=O)CNC(=O)C(CCSC)NC)C(=O)O.
What is the InChIKey of 6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid?
The InChIKey is WWEMZVQDZGSHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O4S/c1-16-8-5-4-6-12(15(22)23)19-13(20)10-18-14(21)11(17-2)7-9-24-3/h11-12,16-17H,4-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid?
6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 362.50 g/mol, XLogP of -0.60, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 170966325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).