2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

C19H36N4O6S2 — CID 19999730

IUPAC2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(N)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C19H36N4O6S2/c1-11(2)9-14(17(26)21-13(19(28)29)6-8-31-4)22-18(27)15(10-24)23-16(25)12(20)5-7-30-3/h11-15,24H,5-10,20H2,1-4H3,(H,21,26)(H,22,27)(H,23,25)(H,28,29)
InChIKeyDVAUBDADWKRREX-UHFFFAOYSA-N
MW480.65 g/mol
LogP-0.60
Rot. Bonds16

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 19999730) has the molecular formula C19H36N4O6S2 and a molecular weight of 480.65 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID19999730
Molecular FormulaC19H36N4O6S2
Molecular Weight480.65 g/mol
Exact Mass480.21
IUPAC Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(N)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C19H36N4O6S2/c1-11(2)9-14(17(26)21-13(19(28)29)6-8-31-4)22-18(27)15(10-24)23-16(25)12(20)5-7-30-3/h11-15,24H,5-10,20H2,1-4H3,(H,21,26)(H,22,27)(H,23,25)(H,28,29)
InChIKeyDVAUBDADWKRREX-UHFFFAOYSA-N
XLogP-0.60
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 5-0.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 19998534
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456990
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18306576
3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18311654
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18300582
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 19999530
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
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250749
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18481770
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 19997855
3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18311751
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18222872

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 19999730) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(N)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DVAUBDADWKRREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O6S2/c1-11(2)9-14(17(26)21-13(19(28)29)6-8-31-4)22-18(27)15(10-24)23-16(25)12(20)5-7-30-3/h11-15,24H,5-10,20H2,1-4H3,(H,21,26)(H,22,27)(H,23,25)(H,28,29).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 480.65 g/mol, XLogP of -0.60, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 19999730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).