(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid

C20H27NO9 — CID 66949307

IUPAC(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
SMILESCCC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC)C(=O)O)cc1OC(=O)CC
InChIInChI=1S/C20H27NO9/c1-5-16(22)29-14-8-7-13(9-15(14)30-17(23)6-2)11-20(21,18(24)25)10-12(3)28-19(26)27-4/h7-9,12H,5-6,10-11,21H2,1-4H3,(H,24,25)/t12-,20?/m0/s1
InChIKeyNKCBIXCJTWXMRV-SVZXGPMESA-N
MW425.43 g/mol
LogP2.20
Rot. Bonds10

About (4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid

(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid (PubChem CID 66949307) has the molecular formula C20H27NO9 and a molecular weight of 425.43 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
PubChem CID66949307
Molecular FormulaC20H27NO9
Molecular Weight425.43 g/mol
Exact Mass425.17
IUPAC Name(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
SMILESCCC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC)C(=O)O)cc1OC(=O)CC
InChIInChI=1S/C20H27NO9/c1-5-16(22)29-14-8-7-13(9-15(14)30-17(23)6-2)11-20(21,18(24)25)10-12(3)28-19(26)27-4/h7-9,12H,5-6,10-11,21H2,1-4H3,(H,24,25)/t12-,20?/m0/s1
InChIKeyNKCBIXCJTWXMRV-SVZXGPMESA-N
XLogP2.20
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944176
(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949404
(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944328
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66948462
(4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66945922
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66944076
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid
CID 66945049
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66947448
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66943590
(4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid
CID 66943801
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoic acid
CID 66947238
(4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66945338

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid (CID 66949307) is (4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid is CCC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC)C(=O)O)cc1OC(=O)CC.
What is the InChIKey of (4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid?
The InChIKey is NKCBIXCJTWXMRV-SVZXGPMESA-N. The full InChI is InChI=1S/C20H27NO9/c1-5-16(22)29-14-8-7-13(9-15(14)30-17(23)6-2)11-20(21,18(24)25)10-12(3)28-19(26)27-4/h7-9,12H,5-6,10-11,21H2,1-4H3,(H,24,25)/t12-,20?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid has a molecular weight of 425.43 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid is sourced from PubChem (CID 66949307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).