2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid

C17H33N5O5S — CID 22704267

IUPAC2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid
SMILESCC(C)CC(N)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NCC(=O)O
InChIInChI=1S/C17H33N5O5S/c1-10(2)7-11(19)15(25)22-13(9-28)17(27)21-12(5-3-4-6-18)16(26)20-8-14(23)24/h10-13,28H,3-9,18-19H2,1-2H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)
InChIKeyOMLAECUKEFWQII-UHFFFAOYSA-N
MW419.55 g/mol
LogP-1.41
Rot. Bonds14

About 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid

2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid (PubChem CID 22704267) has the molecular formula C17H33N5O5S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid
PubChem CID22704267
Molecular FormulaC17H33N5O5S
Molecular Weight419.55 g/mol
Exact Mass419.22
IUPAC Name2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid
SMILESCC(C)CC(N)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NCC(=O)O
InChIInChI=1S/C17H33N5O5S/c1-10(2)7-11(19)15(25)22-13(9-28)17(27)21-12(5-3-4-6-18)16(26)20-8-14(23)24/h10-13,28H,3-9,18-19H2,1-2H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)
InChIKeyOMLAECUKEFWQII-UHFFFAOYSA-N
XLogP-1.41
TPSA176.64 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 5-1.41
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-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

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
3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 18250981
6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid
CID 22704271
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 22703730
4-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 18298825
2-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18298748
2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 18298770
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetic acid
CID 22706246
5-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 22704266
2-[[6-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 22705052
2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 175922189

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid?
The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid (CID 22704267) is 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid is CC(C)CC(N)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid?
The InChIKey is OMLAECUKEFWQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O5S/c1-10(2)7-11(19)15(25)22-13(9-28)17(27)21-12(5-3-4-6-18)16(26)20-8-14(23)24/h10-13,28H,3-9,18-19H2,1-2H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24).
What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid?
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid has a molecular weight of 419.55 g/mol, XLogP of -1.41, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 22704267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).