(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid

C20H27NO10 — CID 66947755

IUPAC(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
SMILESCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)C(C)C)C(=O)O)cc1OC(=O)OC
InChIInChI=1S/C20H27NO10/c1-11(2)18(24)29-12(3)10-21-14(17(22)23)8-13-6-7-15(30-19(25)27-4)16(9-13)31-20(26)28-5/h6-7,9,11-12,14,21H,8,10H2,1-5H3,(H,22,23)/t12?,14-/m0/s1
InChIKeyMPTNDODCOOXFJW-PYMCNQPYSA-N
MW441.43 g/mol
LogP2.15
Rot. Bonds10

About (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid

(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid (PubChem CID 66947755) has the molecular formula C20H27NO10 and a molecular weight of 441.43 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
PubChem CID66947755
Molecular FormulaC20H27NO10
Molecular Weight441.43 g/mol
Exact Mass441.16
IUPAC Name(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
SMILESCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)C(C)C)C(=O)O)cc1OC(=O)OC
InChIInChI=1S/C20H27NO10/c1-11(2)18(24)29-12(3)10-21-14(17(22)23)8-13-6-7-15(30-19(25)27-4)16(9-13)31-20(26)28-5/h6-7,9,11-12,14,21H,8,10H2,1-5H3,(H,22,23)/t12?,14-/m0/s1
InChIKeyMPTNDODCOOXFJW-PYMCNQPYSA-N
XLogP2.15
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66943515
1-[[(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
CID 66951238
(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66946101
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66947967
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
CID 66949839
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66951511
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66948060
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949320
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66945893
(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid
CID 66950642
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949211

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid (CID 66947755) is (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid is COC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)C(C)C)C(=O)O)cc1OC(=O)OC.
What is the InChIKey of (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid?
The InChIKey is MPTNDODCOOXFJW-PYMCNQPYSA-N. The full InChI is InChI=1S/C20H27NO10/c1-11(2)18(24)29-12(3)10-21-14(17(22)23)8-13-6-7-15(30-19(25)27-4)16(9-13)31-20(26)28-5/h6-7,9,11-12,14,21H,8,10H2,1-5H3,(H,22,23)/t12?,14-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid?
(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid has a molecular weight of 441.43 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66947755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).