2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

C19H37N5O5S2 — CID 18307149

IUPAC2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
SMILESCSCCC(NC(=O)C(N)CCCCN)C(=O)NC(CS)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C19H37N5O5S2/c1-11(2)15(19(28)29)24-18(27)14(10-30)23-17(26)13(7-9-31-3)22-16(25)12(21)6-4-5-8-20/h11-15,30H,4-10,20-21H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)
InChIKeyPWDPCPIKPUIDSP-UHFFFAOYSA-N
MW479.67 g/mol
LogP-0.68
Rot. Bonds16

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 18307149) has the molecular formula C19H37N5O5S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
PubChem CID18307149
Molecular FormulaC19H37N5O5S2
Molecular Weight479.67 g/mol
Exact Mass479.22
IUPAC Name2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
SMILESCSCCC(NC(=O)C(N)CCCCN)C(=O)NC(CS)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C19H37N5O5S2/c1-11(2)15(19(28)29)24-18(27)14(10-30)23-17(26)13(7-9-31-3)22-16(25)12(21)6-4-5-8-20/h11-15,30H,4-10,20-21H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)
InChIKeyPWDPCPIKPUIDSP-UHFFFAOYSA-N
XLogP-0.68
TPSA176.64 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 5-0.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18312098
(2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 71471771
2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 18307129
2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18307274
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18308903
5-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304548
4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-methylpropyl)amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697623
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18310096
4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18304140
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18742001
2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18222550
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 71464640

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (CID 18307149) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(CS)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is PWDPCPIKPUIDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O5S2/c1-11(2)15(19(28)29)24-18(27)14(10-30)23-17(26)13(7-9-31-3)22-16(25)12(21)6-4-5-8-20/h11-15,30H,4-10,20-21H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29).
What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 479.67 g/mol, XLogP of -0.68, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18307149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).