2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C18H32N4O7S — CID 18312388

IUPAC2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C18H32N4O7S/c1-10(2)8-13(18(28)29)21-14(23)9-20-17(27)12(4-5-15(24)25)22-16(26)11(19)6-7-30-3/h10-13H,4-9,19H2,1-3H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25)(H,28,29)
InChIKeyMORPXMJFIAKWDN-UHFFFAOYSA-N
MW448.54 g/mol
LogP-0.85
Rot. Bonds15

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 18312388) has the molecular formula C18H32N4O7S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID18312388
Molecular FormulaC18H32N4O7S
Molecular Weight448.54 g/mol
Exact Mass448.20
IUPAC Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C18H32N4O7S/c1-10(2)8-13(18(28)29)21-14(23)9-20-17(27)12(4-5-15(24)25)22-16(26)11(19)6-7-30-3/h10-13H,4-9,19H2,1-3H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25)(H,28,29)
InChIKeyMORPXMJFIAKWDN-UHFFFAOYSA-N
XLogP-0.85
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 5-0.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 44814949
4-amino-5-[[1-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696745
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 46234745
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18311584
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18312382
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18248649
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 22696743
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 19997626
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18264690
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18312368
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18312449
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 22657015

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 18312388) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CSCCC(N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is MORPXMJFIAKWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O7S/c1-10(2)8-13(18(28)29)21-14(23)9-20-17(27)12(4-5-15(24)25)22-16(26)11(19)6-7-30-3/h10-13H,4-9,19H2,1-3H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25)(H,28,29).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 448.54 g/mol, XLogP of -0.85, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18312388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).