(2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C16H25N3O10S — CID 155094416

IUPAC(2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)CC(SC[C@H](N[C@@H](CCC(N)=O)C(=O)O)C(=O)NCC(=O)O)C(=O)OC
InChIInChI=1S/C16H25N3O10S/c1-28-13(23)5-10(16(27)29-2)30-7-9(14(24)18-6-12(21)22)19-8(15(25)26)3-4-11(17)20/h8-10,19H,3-7H2,1-2H3,(H2,17,20)(H,18,24)(H,21,22)(H,25,26)/t8-,9-,10?/m0/s1
InChIKeyMTHXMPUZRKYSBF-XMCUXHSSSA-N
MW451.45 g/mol
LogP-2.30
Rot. Bonds15

About (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 155094416) has the molecular formula C16H25N3O10S and a molecular weight of 451.45 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID155094416
Molecular FormulaC16H25N3O10S
Molecular Weight451.45 g/mol
Exact Mass451.13
IUPAC Name(2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)CC(SC[C@H](N[C@@H](CCC(N)=O)C(=O)O)C(=O)NCC(=O)O)C(=O)OC
InChIInChI=1S/C16H25N3O10S/c1-28-13(23)5-10(16(27)29-2)30-7-9(14(24)18-6-12(21)22)19-8(15(25)26)3-4-11(17)20/h8-10,19H,3-7H2,1-2H3,(H2,17,20)(H,18,24)(H,21,22)(H,25,26)/t8-,9-,10?/m0/s1
InChIKeyMTHXMPUZRKYSBF-XMCUXHSSSA-N
XLogP-2.30
TPSA211.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 5-2.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-5-amino-5-oxo-2-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid
CID 130365267
2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]acetic acid
CID 7020055
3-amino-4-[[5-amino-1-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18248966
S-(alpha,beta-dicarboxyethyl)glutathione calcium
CID 86746843
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18235054
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18234301
2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18293936
(2R)-5-amino-2-[[(1S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 118658387
(2S)-2-amino-5-[[(2R)-3-(1-amino-3-hydroxy-1-oxopropan-2-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 165363341
2-[[5-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]acetic acid
CID 22652207
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18312764
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 22704955

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 155094416) is (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is COC(=O)CC(SC[C@H](N[C@@H](CCC(N)=O)C(=O)O)C(=O)NCC(=O)O)C(=O)OC.
What is the InChIKey of (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is MTHXMPUZRKYSBF-XMCUXHSSSA-N. The full InChI is InChI=1S/C16H25N3O10S/c1-28-13(23)5-10(16(27)29-2)30-7-9(14(24)18-6-12(21)22)19-8(15(25)26)3-4-11(17)20/h8-10,19H,3-7H2,1-2H3,(H2,17,20)(H,18,24)(H,21,22)(H,25,26)/t8-,9-,10?/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 451.45 g/mol, XLogP of -2.30, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155094416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).