(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C20H33N5O10S — CID 23586173

IUPAC(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(=O)O
InChIInChI=1S/C20H33N5O10S/c1-10(27)22-14(8-17(31)32)20(35)25-13(5-6-36-2)19(34)24-12(3-4-15(21)28)18(33)23-11(9-26)7-16(29)30/h11-14,26H,3-9H2,1-2H3,(H2,21,28)(H,22,27)(H,23,33)(H,24,34)(H,25,35)(H,29,30)(H,31,32)/t11-,12-,13-,14-/m0/s1
InChIKeySQVILVRSJQSDOT-XUXIUFHCSA-N
MW535.58 g/mol
LogP-3.09
Rot. Bonds18

About (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 23586173) has the molecular formula C20H33N5O10S and a molecular weight of 535.58 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID23586173
Molecular FormulaC20H33N5O10S
Molecular Weight535.58 g/mol
Exact Mass535.19
IUPAC Name(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(=O)O
InChIInChI=1S/C20H33N5O10S/c1-10(27)22-14(8-17(31)32)20(35)25-13(5-6-36-2)19(34)24-12(3-4-15(21)28)18(33)23-11(9-26)7-16(29)30/h11-14,26H,3-9H2,1-2H3,(H2,21,28)(H,22,27)(H,23,33)(H,24,34)(H,25,35)(H,29,30)(H,31,32)/t11-,12-,13-,14-/m0/s1
InChIKeySQVILVRSJQSDOT-XUXIUFHCSA-N
XLogP-3.09
TPSA254.32 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 5-3.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 23586173) is (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(=O)O.
What is the InChIKey of (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is SQVILVRSJQSDOT-XUXIUFHCSA-N. The full InChI is InChI=1S/C20H33N5O10S/c1-10(27)22-14(8-17(31)32)20(35)25-13(5-6-36-2)19(34)24-12(3-4-15(21)28)18(33)23-11(9-26)7-16(29)30/h11-14,26H,3-9H2,1-2H3,(H2,21,28)(H,22,27)(H,23,33)(H,24,34)(H,25,35)(H,29,30)(H,31,32)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 535.58 g/mol, XLogP of -3.09, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 23586173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).