(2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid

C22H31NO9 — CID 66946062

IUPAC(2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
SMILESCC(=O)Oc1ccc(C[C@](NC(C)C)(OC(=O)OC(C)C(C)C)C(=O)O)cc1OC(C)=O
InChIInChI=1S/C22H31NO9/c1-12(2)14(5)29-21(28)32-22(20(26)27,23-13(3)4)11-17-8-9-18(30-15(6)24)19(10-17)31-16(7)25/h8-10,12-14,23H,11H2,1-7H3,(H,26,27)/t14?,22-/m0/s1
InChIKeyXDHCJNIKYOTQDY-JDMGRSRBSA-N
MW453.49 g/mol
LogP3.06
Rot. Bonds10

About (2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid

(2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid (PubChem CID 66946062) has the molecular formula C22H31NO9 and a molecular weight of 453.49 g/mol. Its IUPAC name is (2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
PubChem CID66946062
Molecular FormulaC22H31NO9
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name(2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
SMILESCC(=O)Oc1ccc(C[C@](NC(C)C)(OC(=O)OC(C)C(C)C)C(=O)O)cc1OC(C)=O
InChIInChI=1S/C22H31NO9/c1-12(2)14(5)29-21(28)32-22(20(26)27,23-13(3)4)11-17-8-9-18(30-15(6)24)19(10-17)31-16(7)25/h8-10,12-14,23H,11H2,1-7H3,(H,26,27)/t14?,22-/m0/s1
InChIKeyXDHCJNIKYOTQDY-JDMGRSRBSA-N
XLogP3.06
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid
CID 66950085
(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66945596
(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid
CID 66950514
(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66943830
(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66946651
(2S)-2-acetyloxy-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid
CID 66942361
(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-methoxycarbonyloxy-2-(propan-2-ylamino)propanoic acid
CID 66942908
(2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid
CID 66942612
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
CID 66943101
(2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid
CID 66945110
(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(propan-2-ylamino)propanoic acid
CID 66946573
(2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid
CID 66951297

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of (2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid (CID 66946062) is (2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for (2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid is CC(=O)Oc1ccc(C[C@](NC(C)C)(OC(=O)OC(C)C(C)C)C(=O)O)cc1OC(C)=O.
What is the InChIKey of (2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid?
The InChIKey is XDHCJNIKYOTQDY-JDMGRSRBSA-N. The full InChI is InChI=1S/C22H31NO9/c1-12(2)14(5)29-21(28)32-22(20(26)27,23-13(3)4)11-17-8-9-18(30-15(6)24)19(10-17)31-16(7)25/h8-10,12-14,23H,11H2,1-7H3,(H,26,27)/t14?,22-/m0/s1.
What are the key properties of (2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid?
(2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 453.49 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 66946062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).