4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid

C18H28N4O11S — CID 18247814

IUPAC4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C18H28N4O11S/c1-34-5-4-10(18(32)33)21-16(30)9(2-3-12(23)24)20-17(31)11(7-14(27)28)22-15(29)8(19)6-13(25)26/h8-11H,2-7,19H2,1H3,(H,20,31)(H,21,30)(H,22,29)(H,23,24)(H,25,26)(H,27,28)(H,32,33)
InChIKeyQSHQSSRFRRXBAJ-UHFFFAOYSA-N
MW508.51 g/mol
LogP-2.58
Rot. Bonds17

About 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid

4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid (PubChem CID 18247814) has the molecular formula C18H28N4O11S and a molecular weight of 508.51 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
PubChem CID18247814
Molecular FormulaC18H28N4O11S
Molecular Weight508.51 g/mol
Exact Mass508.15
IUPAC Name4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C18H28N4O11S/c1-34-5-4-10(18(32)33)21-16(30)9(2-3-12(23)24)20-17(31)11(7-14(27)28)22-15(29)8(19)6-13(25)26/h8-11H,2-7,19H2,1H3,(H,20,31)(H,21,30)(H,22,29)(H,23,24)(H,25,26)(H,27,28)(H,32,33)
InChIKeyQSHQSSRFRRXBAJ-UHFFFAOYSA-N
XLogP-2.58
TPSA262.52 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.51
LogP ≤ 5-2.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18219595
4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18219467
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248811
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263900
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 19998422
5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid
CID 18248741
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18256553
4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18255795
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18248750
5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 22656931
4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 22704551
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18224019

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid (CID 18247814) is 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?
The InChIKey is QSHQSSRFRRXBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O11S/c1-34-5-4-10(18(32)33)21-16(30)9(2-3-12(23)24)20-17(31)11(7-14(27)28)22-15(29)8(19)6-13(25)26/h8-11H,2-7,19H2,1H3,(H,20,31)(H,21,30)(H,22,29)(H,23,24)(H,25,26)(H,27,28)(H,32,33).
What are the key properties of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid has a molecular weight of 508.51 g/mol, XLogP of -2.58, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18247814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).