(2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid

C22H31NO10 — CID 66942612

IUPAC(2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid
SMILESCCCOC(=O)Oc1ccc(C[C@](NC(C)C)(OC(C)=O)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C22H31NO10/c1-6-10-29-20(27)31-17-9-8-16(12-18(17)32-21(28)30-11-7-2)13-22(19(25)26,23-14(3)4)33-15(5)24/h8-9,12,14,23H,6-7,10-11,13H2,1-5H3,(H,25,26)/t22-/m0/s1
InChIKeyJUGQPKRWPCNZRF-QFIPXVFZSA-N
MW469.49 g/mol
LogP3.42
Rot. Bonds12

About (2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid

(2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid (PubChem CID 66942612) has the molecular formula C22H31NO10 and a molecular weight of 469.49 g/mol. Its IUPAC name is (2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid
PubChem CID66942612
Molecular FormulaC22H31NO10
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Name(2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid
SMILESCCCOC(=O)Oc1ccc(C[C@](NC(C)C)(OC(C)=O)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C22H31NO10/c1-6-10-29-20(27)31-17-9-8-16(12-18(17)32-21(28)30-11-7-2)13-22(19(25)26,23-14(3)4)33-15(5)24/h8-9,12,14,23H,6-7,10-11,13H2,1-5H3,(H,25,26)/t22-/m0/s1
InChIKeyJUGQPKRWPCNZRF-QFIPXVFZSA-N
XLogP3.42
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetyloxy-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid
CID 66942361
(2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid
CID 66945110
(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66946651
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2,2-dimethylpropoxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
CID 66943579
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid
CID 66948420
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
CID 66943101
(2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
CID 66946062
(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
CID 66951572
(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid
CID 66950837
(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66945596
(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-methoxycarbonyloxy-2-(propan-2-ylamino)propanoic acid
CID 66942908
(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66943830

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of (2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid (CID 66942612) is (2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for (2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for (2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid is CCCOC(=O)Oc1ccc(C[C@](NC(C)C)(OC(C)=O)C(=O)O)cc1OC(=O)OCCC.
What is the InChIKey of (2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid?
The InChIKey is JUGQPKRWPCNZRF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31NO10/c1-6-10-29-20(27)31-17-9-8-16(12-18(17)32-21(28)30-11-7-2)13-22(19(25)26,23-14(3)4)33-15(5)24/h8-9,12,14,23H,6-7,10-11,13H2,1-5H3,(H,25,26)/t22-/m0/s1.
What are the key properties of (2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid?
(2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid has a molecular weight of 469.49 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 66942612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).