5-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-3-methoxy-5-oxopentanoic acid

C27H27Cl2NO6 — CID 56987247

IUPAC5-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-3-methoxy-5-oxopentanoic acid
SMILESCOC(CC(=O)O)CC(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)c(Cl)c1)OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H27Cl2NO6/c1-16(30-25(31)14-21(35-2)15-26(32)33)24(12-17-7-10-22(28)23(29)11-17)36-27(34)20-9-8-18-5-3-4-6-19(18)13-20/h3-11,13,16,21,24H,12,14-15H2,1-2H3,(H,30,31)(H,32,33)/t16-,21?,24+/m0/s1
InChIKeyLMZUBPJRRXEDKG-MDZCPCLTSA-N
MW532.42 g/mol
LogP5.30
Rot. Bonds11

About 5-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-3-methoxy-5-oxopentanoic acid

5-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-3-methoxy-5-oxopentanoic acid (PubChem CID 56987247) has the molecular formula C27H27Cl2NO6 and a molecular weight of 532.42 g/mol. Its IUPAC name is 5-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-3-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-3-methoxy-5-oxopentanoic acid
PubChem CID56987247
Molecular FormulaC27H27Cl2NO6
Molecular Weight532.42 g/mol
Exact Mass531.12
IUPAC Name5-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-3-methoxy-5-oxopentanoic acid
SMILESCOC(CC(=O)O)CC(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)c(Cl)c1)OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H27Cl2NO6/c1-16(30-25(31)14-21(35-2)15-26(32)33)24(12-17-7-10-22(28)23(29)11-17)36-27(34)20-9-8-18-5-3-4-6-19(18)13-20/h3-11,13,16,21,24H,12,14-15H2,1-2H3,(H,30,31)(H,32,33)/t16-,21?,24+/m0/s1
InChIKeyLMZUBPJRRXEDKG-MDZCPCLTSA-N
XLogP5.30
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.42
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-3-methoxy-5-oxopentanoic acid?
The IUPAC name of 5-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-3-methoxy-5-oxopentanoic acid (CID 56987247) is 5-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-3-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-3-methoxy-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-3-methoxy-5-oxopentanoic acid is COC(CC(=O)O)CC(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)c(Cl)c1)OC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 5-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-3-methoxy-5-oxopentanoic acid?
The InChIKey is LMZUBPJRRXEDKG-MDZCPCLTSA-N. The full InChI is InChI=1S/C27H27Cl2NO6/c1-16(30-25(31)14-21(35-2)15-26(32)33)24(12-17-7-10-22(28)23(29)11-17)36-27(34)20-9-8-18-5-3-4-6-19(18)13-20/h3-11,13,16,21,24H,12,14-15H2,1-2H3,(H,30,31)(H,32,33)/t16-,21?,24+/m0/s1.
What are the key properties of 5-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-3-methoxy-5-oxopentanoic acid?
5-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-3-methoxy-5-oxopentanoic acid has a molecular weight of 532.42 g/mol, XLogP of 5.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]amino]-3-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 56987247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).