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

C28H19Cl2NO7 — CID 126382505

IUPAC(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C28H19Cl2NO7/c29-19-12-8-17(9-13-19)27(35)37-23(24(26(33)34)38-28(36)18-10-14-20(30)15-11-18)25(32)31-22-7-3-5-16-4-1-2-6-21(16)22/h1-15,23-24H,(H,31,32)(H,33,34)/t23-,24-/m0/s1
InChIKeyKOKSEFYLQGEBCU-ZEQRLZLVSA-N
MW552.37 g/mol
LogP5.62
Rot. Bonds8

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

(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid (PubChem CID 126382505) has the molecular formula C28H19Cl2NO7 and a molecular weight of 552.37 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
PubChem CID126382505
Molecular FormulaC28H19Cl2NO7
Molecular Weight552.37 g/mol
Exact Mass551.05
IUPAC Name(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C28H19Cl2NO7/c29-19-12-8-17(9-13-19)27(35)37-23(24(26(33)34)38-28(36)18-10-14-20(30)15-11-18)25(32)31-22-7-3-5-16-4-1-2-6-21(16)22/h1-15,23-24H,(H,31,32)(H,33,34)/t23-,24-/m0/s1
InChIKeyKOKSEFYLQGEBCU-ZEQRLZLVSA-N
XLogP5.62
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.37
LogP ≤ 55.62
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,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid
CID 126392547
(2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 126393402
(2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 126391670
(2S,3R)-2,3-dibenzoyloxy-4-(2-fluoroanilino)-4-oxobutanoic acid
CID 41301415
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-chlorobenzoate
CID 2629383
(2S,3S)-4-(2-fluoroanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301283
(2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383497
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972044
(2R,3R)-4-(2-bromoanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126392911
(2S,3R)-4-(2-iodoanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126385885
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949860

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid (CID 126382505) is (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid is O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
The InChIKey is KOKSEFYLQGEBCU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H19Cl2NO7/c29-19-12-8-17(9-13-19)27(35)37-23(24(26(33)34)38-28(36)18-10-14-20(30)15-11-18)25(32)31-22-7-3-5-16-4-1-2-6-21(16)22/h1-15,23-24H,(H,31,32)(H,33,34)/t23-,24-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?
(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid has a molecular weight of 552.37 g/mol, XLogP of 5.62, 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[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 126382505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).