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

C14H27N5O6S — CID 18259180

IUPAC2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
SMILESNCCCCC(NC(=O)C(N)CS)C(=O)NC(CO)C(=O)NCC(=O)O
InChIInChI=1S/C14H27N5O6S/c15-4-2-1-3-9(18-12(23)8(16)7-26)14(25)19-10(6-20)13(24)17-5-11(21)22/h8-10,20,26H,1-7,15-16H2,(H,17,24)(H,18,23)(H,19,25)(H,21,22)
InChIKeyQGWLOYVVTNZYGM-UHFFFAOYSA-N
MW393.47 g/mol
LogP-3.46
Rot. Bonds13

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

2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (PubChem CID 18259180) has the molecular formula C14H27N5O6S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
PubChem CID18259180
Molecular FormulaC14H27N5O6S
Molecular Weight393.47 g/mol
Exact Mass393.17
IUPAC Name2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
SMILESNCCCCC(NC(=O)C(N)CS)C(=O)NC(CO)C(=O)NCC(=O)O
InChIInChI=1S/C14H27N5O6S/c15-4-2-1-3-9(18-12(23)8(16)7-26)14(25)19-10(6-20)13(24)17-5-11(21)22/h8-10,20,26H,1-7,15-16H2,(H,17,24)(H,18,23)(H,19,25)(H,21,22)
InChIKeyQGWLOYVVTNZYGM-UHFFFAOYSA-N
XLogP-3.46
TPSA196.87 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.47
LogP ≤ 5-3.46
H-Bond Donors ≤ 58
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-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 175922189
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
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]acetic acid
CID 18238756
2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18260696
2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18257188
2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid
CID 18260691
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 19998226
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetic acid
CID 22704267
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18259580
(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)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 71362611
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18306571

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (CID 18259180) is 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is NCCCCC(NC(=O)C(N)CS)C(=O)NC(CO)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
The InChIKey is QGWLOYVVTNZYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O6S/c15-4-2-1-3-9(18-12(23)8(16)7-26)14(25)19-10(6-20)13(24)17-5-11(21)22/h8-10,20,26H,1-7,15-16H2,(H,17,24)(H,18,23)(H,19,25)(H,21,22).
What are the key properties of 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid has a molecular weight of 393.47 g/mol, XLogP of -3.46, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is sourced from PubChem (CID 18259180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).