2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid

C16H31N5O5S — CID 18304285

IUPAC2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(CS)NC(=O)C(N)CCCCN)C(=O)NCC(=O)O
InChIInChI=1S/C16H31N5O5S/c1-9(2)13(16(26)19-7-12(22)23)21-15(25)11(8-27)20-14(24)10(18)5-3-4-6-17/h9-11,13,27H,3-8,17-18H2,1-2H3,(H,19,26)(H,20,24)(H,21,25)(H,22,23)
InChIKeyJECBWZLMTLDOTM-UHFFFAOYSA-N
MW405.52 g/mol
LogP-1.80
Rot. Bonds13

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 18304285) has the molecular formula C16H31N5O5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
PubChem CID18304285
Molecular FormulaC16H31N5O5S
Molecular Weight405.52 g/mol
Exact Mass405.20
IUPAC Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(CS)NC(=O)C(N)CCCCN)C(=O)NCC(=O)O
InChIInChI=1S/C16H31N5O5S/c1-9(2)13(16(26)19-7-12(22)23)21-15(25)11(8-27)20-14(24)10(18)5-3-4-6-17/h9-11,13,27H,3-8,17-18H2,1-2H3,(H,19,26)(H,20,24)(H,21,25)(H,22,23)
InChIKeyJECBWZLMTLDOTM-UHFFFAOYSA-N
XLogP-1.80
TPSA176.64 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 5-1.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18309925
(2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 71471771
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18306354
2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 11763190
2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 175922189
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18304288
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18305179
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 22700263
4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697368
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18306366
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid
CID 22704267
2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 145456781

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 18304285) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid is CC(C)C(NC(=O)C(CS)NC(=O)C(N)CCCCN)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The InChIKey is JECBWZLMTLDOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O5S/c1-9(2)13(16(26)19-7-12(22)23)21-15(25)11(8-27)20-14(24)10(18)5-3-4-6-17/h9-11,13,27H,3-8,17-18H2,1-2H3,(H,19,26)(H,20,24)(H,21,25)(H,22,23).
What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 405.52 g/mol, XLogP of -1.80, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 18304285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).