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

C19H34N4O7S — CID 18250585

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

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

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid (PubChem CID 18250585) has the molecular formula C19H34N4O7S and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
PubChem CID18250585
Molecular FormulaC19H34N4O7S
Molecular Weight462.57 g/mol
Exact Mass462.21
IUPAC Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C19H34N4O7S/c1-5-10(4)15(19(29)30)23-18(28)13(8-31)22-17(27)12(6-9(2)3)21-16(26)11(20)7-14(24)25/h9-13,15,31H,5-8,20H2,1-4H3,(H,21,26)(H,22,27)(H,23,28)(H,24,25)(H,29,30)
InChIKeyJUDAWSKMUYYZKK-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'}

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Related Compounds

2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 18222055
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18248310
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 22656279
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 22706601
3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250281
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 145454462
2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 18258483
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 19997610
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18256271
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18256690
(3S)-3-amino-4-[[(2R)-1-[[(2S,3S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 170924111
3-amino-4-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250675

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid (CID 18250585) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is JUDAWSKMUYYZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O7S/c1-5-10(4)15(19(29)30)23-18(28)13(8-31)22-17(27)12(6-9(2)3)21-16(26)11(20)7-14(24)25/h9-13,15,31H,5-8,20H2,1-4H3,(H,21,26)(H,22,27)(H,23,28)(H,24,25)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic 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-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18250585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).