(2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid

C29H27NO9 — CID 126382616

IUPAC(2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCCOC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1
InChIInChI=1S/C29H27NO9/c1-4-37-27(34)21-6-5-7-22(16-21)30-25(31)23(38-28(35)19-12-8-17(2)9-13-19)24(26(32)33)39-29(36)20-14-10-18(3)11-15-20/h5-16,23-24H,4H2,1-3H3,(H,30,31)(H,32,33)/t23-,24+/m0/s1
InChIKeyLUEOGWXBVQHLQN-BJKOFHAPSA-N
MW533.53 g/mol
LogP3.95
Rot. Bonds10

About (2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid

(2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126382616) has the molecular formula C29H27NO9 and a molecular weight of 533.53 g/mol. Its IUPAC name is (2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
PubChem CID126382616
Molecular FormulaC29H27NO9
Molecular Weight533.53 g/mol
Exact Mass533.17
IUPAC Name(2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCCOC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1
InChIInChI=1S/C29H27NO9/c1-4-37-27(34)21-6-5-7-22(16-21)30-25(31)23(38-28(35)19-12-8-17(2)9-13-19)24(26(32)33)39-29(36)20-14-10-18(3)11-15-20/h5-16,23-24H,4H2,1-3H3,(H,30,31)(H,32,33)/t23-,24+/m0/s1
InChIKeyLUEOGWXBVQHLQN-BJKOFHAPSA-N
XLogP3.95
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126382869
(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41302026
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid
CID 126386330
2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 3432405
(2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 41301568
(2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid
CID 126380985
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid
CID 5099088
(2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301380
ethyl 3-[2-(4-methylphenoxy)butanoylamino]benzoate
CID 132652172

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (CID 126382616) is (2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is CCOC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)c1.
What is the InChIKey of (2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is LUEOGWXBVQHLQN-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H27NO9/c1-4-37-27(34)21-6-5-7-22(16-21)30-25(31)23(38-28(35)19-12-8-17(2)9-13-19)24(26(32)33)39-29(36)20-14-10-18(3)11-15-20/h5-16,23-24H,4H2,1-3H3,(H,30,31)(H,32,33)/t23-,24+/m0/s1.
What are the key properties of (2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
(2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 533.53 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126382616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).