2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

C16H29N5O7S — CID 18310375

IUPAC2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H29N5O7S/c1-8(19-14(25)9(17)5-6-29-2)13(24)20-10(3-4-12(18)23)15(26)21-11(7-22)16(27)28/h8-11,22H,3-7,17H2,1-2H3,(H2,18,23)(H,19,25)(H,20,24)(H,21,26)(H,27,28)
InChIKeyDBDIFNOKHXTKHH-UHFFFAOYSA-N
MW435.50 g/mol
LogP-3.12
Rot. Bonds14

About 2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18310375) has the molecular formula C16H29N5O7S and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18310375
Molecular FormulaC16H29N5O7S
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H29N5O7S/c1-8(19-14(25)9(17)5-6-29-2)13(24)20-10(3-4-12(18)23)15(26)21-11(7-22)16(27)28/h8-11,22H,3-7,17H2,1-2H3,(H2,18,23)(H,19,25)(H,20,24)(H,21,26)(H,27,28)
InChIKeyDBDIFNOKHXTKHH-UHFFFAOYSA-N
XLogP-3.12
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 5-3.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18312952
4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18312752
2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoic acid
CID 5070257
2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18312647
5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 18310466
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 19999530
(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 50899174
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 25262445
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18483006
3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246642
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18481867
2-[[5-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 22652215

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (CID 18310375) is 2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is CSCCC(N)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is DBDIFNOKHXTKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7S/c1-8(19-14(25)9(17)5-6-29-2)13(24)20-10(3-4-12(18)23)15(26)21-11(7-22)16(27)28/h8-11,22H,3-7,17H2,1-2H3,(H2,18,23)(H,19,25)(H,20,24)(H,21,26)(H,27,28).
What are the key properties of 2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 435.50 g/mol, XLogP of -3.12, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18310375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).