(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid

C26H21Cl2NO8 — CID 126384586

IUPAC(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
SMILESCOc1ccccc1CNC(=O)[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C26H21Cl2NO8/c1-35-20-5-3-2-4-17(20)14-29-23(30)21(36-25(33)15-6-10-18(27)11-7-15)22(24(31)32)37-26(34)16-8-12-19(28)13-9-16/h2-13,21-22H,14H2,1H3,(H,29,30)(H,31,32)/t21-,22-/m0/s1
InChIKeyFSBJERGTTUCVPL-VXKWHMMOSA-N
MW546.36 g/mol
LogP4.15
Rot. Bonds10

About (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid

(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid (PubChem CID 126384586) has the molecular formula C26H21Cl2NO8 and a molecular weight of 546.36 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
PubChem CID126384586
Molecular FormulaC26H21Cl2NO8
Molecular Weight546.36 g/mol
Exact Mass545.06
IUPAC Name(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
SMILESCOc1ccccc1CNC(=O)[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C26H21Cl2NO8/c1-35-20-5-3-2-4-17(20)14-29-23(30)21(36-25(33)15-6-10-18(27)11-7-15)22(24(31)32)37-26(34)16-8-12-19(28)13-9-16/h2-13,21-22H,14H2,1H3,(H,29,30)(H,31,32)/t21-,22-/m0/s1
InChIKeyFSBJERGTTUCVPL-VXKWHMMOSA-N
XLogP4.15
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.36
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 41301860
(2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126380931
(2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid
CID 126392547
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 6546874
3-[(2-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 62669746
(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 126382505
(2S)-2-chloro-N-[(2-methoxyphenyl)methyl]propanamide
CID 9291152
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625482
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382807
[(R)-(4-chlorophenyl)-phenylmethyl]-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]azanium
CID 8852725
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate
CID 55416952
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664630

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid (CID 126384586) is (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid is COc1ccccc1CNC(=O)[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is FSBJERGTTUCVPL-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H21Cl2NO8/c1-35-20-5-3-2-4-17(20)14-29-23(30)21(36-25(33)15-6-10-18(27)11-7-15)22(24(31)32)37-26(34)16-8-12-19(28)13-9-16/h2-13,21-22H,14H2,1H3,(H,29,30)(H,31,32)/t21-,22-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid?
(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 546.36 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 126384586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).