(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid

C20H24Cl2N2O7 — CID 177382432

IUPAC(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)Cc1c(Cl)cccc1Cl)C(C)C
InChIInChI=1S/C20H24Cl2N2O7/c1-10(2)19(23-11(3)25)20(30)24-15(8-17(27)28)16(26)9-31-18(29)7-12-13(21)5-4-6-14(12)22/h4-6,10,15,19H,7-9H2,1-3H3,(H,23,25)(H,24,30)(H,27,28)/t15-,19-/m0/s1
InChIKeyPQNJYNTYQQZVFE-KXBFYZLASA-N
MW475.33 g/mol
LogP1.77
Rot. Bonds11

About (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid

(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid (PubChem CID 177382432) has the molecular formula C20H24Cl2N2O7 and a molecular weight of 475.33 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid
PubChem CID177382432
Molecular FormulaC20H24Cl2N2O7
Molecular Weight475.33 g/mol
Exact Mass474.10
IUPAC Name(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)Cc1c(Cl)cccc1Cl)C(C)C
InChIInChI=1S/C20H24Cl2N2O7/c1-10(2)19(23-11(3)25)20(30)24-15(8-17(27)28)16(26)9-31-18(29)7-12-13(21)5-4-6-14(12)22/h4-6,10,15,19H,7-9H2,1-3H3,(H,23,25)(H,24,30)(H,27,28)/t15-,19-/m0/s1
InChIKeyPQNJYNTYQQZVFE-KXBFYZLASA-N
XLogP1.77
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid
CID 54523917
3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid
CID 70087002
4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 54385817
(3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 143058118
[(3S)-5-ethoxy-3-[[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-2,5-dioxopentyl] 2,6-dichlorobenzoate
CID 10100778
[2-(methylamino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 8001276
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954256
3-acetamido-5-acetyloxy-4-oxopentanoic acid;naphthalene
CID 70085689
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954114
5-acetyloxy-3-[2-(carbamoylamino)propanoylamino]-4-oxopentanoic acid;naphthalene
CID 67578272
(2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid
CID 58193270
5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 58616922

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid (CID 177382432) is (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid is CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)Cc1c(Cl)cccc1Cl)C(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid?
The InChIKey is PQNJYNTYQQZVFE-KXBFYZLASA-N. The full InChI is InChI=1S/C20H24Cl2N2O7/c1-10(2)19(23-11(3)25)20(30)24-15(8-17(27)28)16(26)9-31-18(29)7-12-13(21)5-4-6-14(12)22/h4-6,10,15,19H,7-9H2,1-3H3,(H,23,25)(H,24,30)(H,27,28)/t15-,19-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid?
(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid has a molecular weight of 475.33 g/mol, XLogP of 1.77, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid is sourced from PubChem (CID 177382432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).