(2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid

C30H25NO7 — CID 126393402

IUPAC(2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
SMILESCc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C30H25NO7/c1-18-8-5-12-21(16-18)29(35)37-25(26(28(33)34)38-30(36)22-13-6-9-19(2)17-22)27(32)31-24-15-7-11-20-10-3-4-14-23(20)24/h3-17,25-26H,1-2H3,(H,31,32)(H,33,34)/t25-,26-/m0/s1
InChIKeyWSQIDEYIBAIYKY-UIOOFZCWSA-N
MW511.53 g/mol
LogP4.93
Rot. Bonds8

About (2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid

(2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid (PubChem CID 126393402) has the molecular formula C30H25NO7 and a molecular weight of 511.53 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
PubChem CID126393402
Molecular FormulaC30H25NO7
Molecular Weight511.53 g/mol
Exact Mass511.16
IUPAC Name(2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
SMILESCc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C30H25NO7/c1-18-8-5-12-21(16-18)29(35)37-25(26(28(33)34)38-30(36)22-13-6-9-19(2)17-22)27(32)31-24-15-7-11-20-10-3-4-14-23(20)24/h3-17,25-26H,1-2H3,(H,31,32)(H,33,34)/t25-,26-/m0/s1
InChIKeyWSQIDEYIBAIYKY-UIOOFZCWSA-N
XLogP4.93
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-2,3-dibenzoyloxy-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 41302053
(2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126375042
(2S,3S)-4-(2-fluoroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301556
(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 126382505
(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
CID 126388147
(2S,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-[2-(naphthalene-1-carbonyl)hydrazinyl]-4-oxobutanoic acid
CID 126386062
(2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 126391670
(2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301846
(2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301506
(2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301380
2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid
CID 5099088
(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126380957

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid (CID 126393402) is (2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid is Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cccc3ccccc23)c1.
What is the InChIKey of (2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
The InChIKey is WSQIDEYIBAIYKY-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H25NO7/c1-18-8-5-12-21(16-18)29(35)37-25(26(28(33)34)38-30(36)22-13-6-9-19(2)17-22)27(32)31-24-15-7-11-20-10-3-4-14-23(20)24/h3-17,25-26H,1-2H3,(H,31,32)(H,33,34)/t25-,26-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
(2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid has a molecular weight of 511.53 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 126393402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).