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

C18H33N5O7S — CID 18265480

IUPAC6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
SMILESCSCCC(NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C18H33N5O7S/c1-31-9-7-12(17(28)23-13(18(29)30)4-2-3-8-19)22-14(24)10-21-16(27)11(20)5-6-15(25)26/h11-13H,2-10,19-20H2,1H3,(H,21,27)(H,22,24)(H,23,28)(H,25,26)(H,29,30)
InChIKeyYJOHSUAJLIJGAZ-UHFFFAOYSA-N
MW463.56 g/mol
LogP-1.77
Rot. Bonds17

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

6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (PubChem CID 18265480) has the molecular formula C18H33N5O7S and a molecular weight of 463.56 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
PubChem CID18265480
Molecular FormulaC18H33N5O7S
Molecular Weight463.56 g/mol
Exact Mass463.21
IUPAC Name6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
SMILESCSCCC(NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C18H33N5O7S/c1-31-9-7-12(17(28)23-13(18(29)30)4-2-3-8-19)22-14(24)10-21-16(27)11(20)5-6-15(25)26/h11-13H,2-10,19-20H2,1H3,(H,21,27)(H,22,24)(H,23,28)(H,25,26)(H,29,30)
InChIKeyYJOHSUAJLIJGAZ-UHFFFAOYSA-N
XLogP-1.77
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 5-1.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 10147452
2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18305137
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-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoic acid
CID 22697395
4-amino-5-[[5-amino-1-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265067
4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18481267
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 18305320
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 175819743
2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18303744
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18248750
2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18311664
2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid
CID 18305183

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (CID 18265480) is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is CSCCC(NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?
The InChIKey is YJOHSUAJLIJGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O7S/c1-31-9-7-12(17(28)23-13(18(29)30)4-2-3-8-19)22-14(24)10-21-16(27)11(20)5-6-15(25)26/h11-13H,2-10,19-20H2,1H3,(H,21,27)(H,22,24)(H,23,28)(H,25,26)(H,29,30).
What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid has a molecular weight of 463.56 g/mol, XLogP of -1.77, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18265480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).