(2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid

C21H29NO8 — CID 66951297

IUPAC(2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid
SMILESCCCC(=O)O[C@](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)(NC(C)CC)C(=O)O
InChIInChI=1S/C21H29NO8/c1-6-8-19(25)30-21(20(26)27,22-13(3)7-2)12-16-9-10-17(28-14(4)23)18(11-16)29-15(5)24/h9-11,13,22H,6-8,12H2,1-5H3,(H,26,27)/t13?,21-/m0/s1
InChIKeyRXXOGJBQLQBVIW-KCSFHACMSA-N
MW423.46 g/mol
LogP2.59
Rot. Bonds11

About (2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid

(2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid (PubChem CID 66951297) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is (2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid
PubChem CID66951297
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name(2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid
SMILESCCCC(=O)O[C@](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)(NC(C)CC)C(=O)O
InChIInChI=1S/C21H29NO8/c1-6-8-19(25)30-21(20(26)27,22-13(3)7-2)12-16-9-10-17(28-14(4)23)18(11-16)29-15(5)24/h9-11,13,22H,6-8,12H2,1-5H3,(H,26,27)/t13?,21-/m0/s1
InChIKeyRXXOGJBQLQBVIW-KCSFHACMSA-N
XLogP2.59
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid
CID 66951460
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid
CID 66945317
(2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66950900
(2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid
CID 66949502
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid
CID 66950086
(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66949733
(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(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid
CID 66950639
(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid
CID 66946192
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid
CID 66947702
(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
CID 66949069
(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66944746

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid (CID 66951297) is (2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid is CCCC(=O)O[C@](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)(NC(C)CC)C(=O)O.
What is the InChIKey of (2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid?
The InChIKey is RXXOGJBQLQBVIW-KCSFHACMSA-N. The full InChI is InChI=1S/C21H29NO8/c1-6-8-19(25)30-21(20(26)27,22-13(3)7-2)12-16-9-10-17(28-14(4)23)18(11-16)29-15(5)24/h9-11,13,22H,6-8,12H2,1-5H3,(H,26,27)/t13?,21-/m0/s1.
What are the key properties of (2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid?
(2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid has a molecular weight of 423.46 g/mol, XLogP of 2.59, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid is sourced from PubChem (CID 66951297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).