2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid

C15H26N4O7S — CID 18488368

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
SMILESCCC(C)C(NC(=O)CN)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O7S/c1-3-7(2)12(19-10(20)5-16)14(24)18-9(6-27)13(23)17-8(15(25)26)4-11(21)22/h7-9,12,27H,3-6,16H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)(H,25,26)
InChIKeyFPVWZSZNUSMQFW-UHFFFAOYSA-N
MW406.46 g/mol
LogP-2.07
Rot. Bonds12

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (PubChem CID 18488368) has the molecular formula C15H26N4O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
PubChem CID18488368
Molecular FormulaC15H26N4O7S
Molecular Weight406.46 g/mol
Exact Mass406.15
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
SMILESCCC(C)C(NC(=O)CN)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O7S/c1-3-7(2)12(19-10(20)5-16)14(24)18-9(6-27)13(23)17-8(15(25)26)4-11(21)22/h7-9,12,27H,3-6,16H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)(H,25,26)
InChIKeyFPVWZSZNUSMQFW-UHFFFAOYSA-N
XLogP-2.07
TPSA187.92 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 5-2.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18488468
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18489252
3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18488345
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18485720
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18484931
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18488859
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18488366
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18492317
3-[(2-aminoacetyl)amino]-4-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18486116
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18248291
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18488475
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18491217

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (CID 18488368) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is CCC(C)C(NC(=O)CN)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?
The InChIKey is FPVWZSZNUSMQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O7S/c1-3-7(2)12(19-10(20)5-16)14(24)18-9(6-27)13(23)17-8(15(25)26)4-11(21)22/h7-9,12,27H,3-6,16H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)(H,25,26).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid has a molecular weight of 406.46 g/mol, XLogP of -2.07, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18488368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).