2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoic acid

C14H28N4O4S — CID 18219977

IUPAC2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C14H28N4O4S/c1-8(2)11(14(21)22)18-13(20)10(5-3-4-6-15)17-12(19)9(16)7-23/h8-11,23H,3-7,15-16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyZXCAQANTQWBICD-UHFFFAOYSA-N
MW348.47 g/mol
LogP-0.92
Rot. Bonds11

About 2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoic acid

2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 18219977) has the molecular formula C14H28N4O4S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoic acid
PubChem CID18219977
Molecular FormulaC14H28N4O4S
Molecular Weight348.47 g/mol
Exact Mass348.18
IUPAC Name2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C14H28N4O4S/c1-8(2)11(14(21)22)18-13(20)10(5-3-4-6-15)17-12(19)9(16)7-23/h8-11,23H,3-7,15-16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyZXCAQANTQWBICD-UHFFFAOYSA-N
XLogP-0.92
TPSA147.54 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 5-0.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18258893
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18259093
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18259073
2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18259110
2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 18255123
(2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 71471771
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18259262
6-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18262198
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175870305
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 175735226
4-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18258990
2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18259098

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoic acid (CID 18219977) is 2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CS)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoic acid?
The InChIKey is ZXCAQANTQWBICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O4S/c1-8(2)11(14(21)22)18-13(20)10(5-3-4-6-15)17-12(19)9(16)7-23/h8-11,23H,3-7,15-16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoic acid?
2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 348.47 g/mol, XLogP of -0.92, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18219977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).