(2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid

C29H27NO13 — CID 70258504

IUPAC(2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
SMILESCC(=O)Oc1ccc(C=CC(=O)N(C(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)[C@@H](CO)C(=O)O)cc1OC(C)=O
InChIInChI=1S/C29H27NO13/c1-16(32)40-23-9-5-20(13-25(23)42-18(3)34)7-11-27(36)30(22(15-31)29(38)39)28(37)12-8-21-6-10-24(41-17(2)33)26(14-21)43-19(4)35/h5-14,22,31H,15H2,1-4H3,(H,38,39)/t22-/m0/s1
InChIKeyBYTDEWZTSWYEDI-QFIPXVFZSA-N
MW597.53 g/mol
LogP1.92
Rot. Bonds11

About (2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid (PubChem CID 70258504) has the molecular formula C29H27NO13 and a molecular weight of 597.53 g/mol. Its IUPAC name is (2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
PubChem CID70258504
Molecular FormulaC29H27NO13
Molecular Weight597.53 g/mol
Exact Mass597.15
IUPAC Name(2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
SMILESCC(=O)Oc1ccc(C=CC(=O)N(C(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)[C@@H](CO)C(=O)O)cc1OC(C)=O
InChIInChI=1S/C29H27NO13/c1-16(32)40-23-9-5-20(13-25(23)42-18(3)34)7-11-27(36)30(22(15-31)29(38)39)28(37)12-8-21-6-10-24(41-17(2)33)26(14-21)43-19(4)35/h5-14,22,31H,15H2,1-4H3,(H,38,39)/t22-/m0/s1
InChIKeyBYTDEWZTSWYEDI-QFIPXVFZSA-N
XLogP1.92
TPSA200.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.53
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid
CID 70258513
[2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 141361443
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
[2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate
CID 19004583
(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 161158974
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
[2-ethoxy-5-[(Z)-prop-1-enyl]phenyl] acetate
CID 46865359
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
(4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 129252386
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
2-(2-acetyloxy-4-formylphenoxy)butanoic acid
CID 118557029
[4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 118056185

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid (CID 70258504) is (2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid is CC(=O)Oc1ccc(C=CC(=O)N(C(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)[C@@H](CO)C(=O)O)cc1OC(C)=O.
What is the InChIKey of (2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is BYTDEWZTSWYEDI-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H27NO13/c1-16(32)40-23-9-5-20(13-25(23)42-18(3)34)7-11-27(36)30(22(15-31)29(38)39)28(37)12-8-21-6-10-24(41-17(2)33)26(14-21)43-19(4)35/h5-14,22,31H,15H2,1-4H3,(H,38,39)/t22-/m0/s1.
What are the key properties of (2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 597.53 g/mol, XLogP of 1.92, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 70258504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).