2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid

C19H34N4O7S — CID 22706498

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C19H34N4O7S/c1-9(2)5-11(20)16(26)21-12(6-10(3)4)17(27)23-14(8-31)18(28)22-13(19(29)30)7-15(24)25/h9-14,31H,5-8,20H2,1-4H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)(H,29,30)
InChIKeyBSKYOLJEFCJPIL-UHFFFAOYSA-N
MW462.57 g/mol
LogP-0.65
Rot. Bonds14

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (PubChem CID 22706498) has the molecular formula C19H34N4O7S and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
PubChem CID22706498
Molecular FormulaC19H34N4O7S
Molecular Weight462.57 g/mol
Exact Mass462.21
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C19H34N4O7S/c1-9(2)5-11(20)16(26)21-12(6-10(3)4)17(27)23-14(8-31)18(28)22-13(19(29)30)7-15(24)25/h9-14,31H,5-8,20H2,1-4H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)(H,29,30)
InChIKeyBSKYOLJEFCJPIL-UHFFFAOYSA-N
XLogP-0.65
TPSA187.92 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 5-0.65
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-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18248310
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248302
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250591
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 22703738
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 22704255
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18258777
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 22703728
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 22706500
2-[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-sulfanylpropanoic acid
CID 18692919
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18256285
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263853
(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 139248299

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (CID 22706498) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?
The InChIKey is BSKYOLJEFCJPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O7S/c1-9(2)5-11(20)16(26)21-12(6-10(3)4)17(27)23-14(8-31)18(28)22-13(19(29)30)7-15(24)25/h9-14,31H,5-8,20H2,1-4H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid has a molecular weight of 462.57 g/mol, XLogP of -0.65, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 22706498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).