2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid

C18H33N5O6S — CID 18294056

IUPAC2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCSC)C(=O)NCC(=O)O
InChIInChI=1S/C18H33N5O6S/c1-4-10(2)15(20)18(29)23-11(5-6-13(19)24)17(28)22-12(7-8-30-3)16(27)21-9-14(25)26/h10-12,15H,4-9,20H2,1-3H3,(H2,19,24)(H,21,27)(H,22,28)(H,23,29)(H,25,26)
InChIKeyLSIAJBAQZKAGIV-UHFFFAOYSA-N
MW447.56 g/mol
LogP-1.45
Rot. Bonds15

About 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid

2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid (PubChem CID 18294056) has the molecular formula C18H33N5O6S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
PubChem CID18294056
Molecular FormulaC18H33N5O6S
Molecular Weight447.56 g/mol
Exact Mass447.22
IUPAC Name2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCSC)C(=O)NCC(=O)O
InChIInChI=1S/C18H33N5O6S/c1-4-10(2)15(20)18(29)23-11(5-6-13(19)24)17(28)22-12(7-8-30-3)16(27)21-9-14(25)26/h10-12,15H,4-9,20H2,1-3H3,(H2,19,24)(H,21,27)(H,22,28)(H,23,29)(H,25,26)
InChIKeyLSIAJBAQZKAGIV-UHFFFAOYSA-N
XLogP-1.45
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 5-1.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18293936
2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18750014
5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18296245
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18294120
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18502334
5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18297642
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18312764
5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18296385
5-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479009
4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18312744
2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 89062691
(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456224

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid (CID 18294056) is 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid is CCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCSC)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The InChIKey is LSIAJBAQZKAGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O6S/c1-4-10(2)15(20)18(29)23-11(5-6-13(19)24)17(28)22-12(7-8-30-3)16(27)21-9-14(25)26/h10-12,15H,4-9,20H2,1-3H3,(H2,19,24)(H,21,27)(H,22,28)(H,23,29)(H,25,26).
What are the key properties of 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid has a molecular weight of 447.56 g/mol, XLogP of -1.45, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid is sourced from PubChem (CID 18294056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).