(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid

C25H35NO11 — CID 66948291

IUPAC(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid
SMILESCCOC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC2CCCCC2)C(=O)O)cc1OC(=O)OCC
InChIInChI=1S/C25H35NO11/c1-4-32-22(29)36-19-12-11-17(13-20(19)37-23(30)33-5-2)15-25(26,21(27)28)14-16(3)34-24(31)35-18-9-7-6-8-10-18/h11-13,16,18H,4-10,14-15,26H2,1-3H3,(H,27,28)/t16-,25?/m0/s1
InChIKeyINHONFHPUOXXFE-YPHZTSLFSA-N
MW525.55 g/mol
LogP4.35
Rot. Bonds11

About (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid

(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid (PubChem CID 66948291) has the molecular formula C25H35NO11 and a molecular weight of 525.55 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid
PubChem CID66948291
Molecular FormulaC25H35NO11
Molecular Weight525.55 g/mol
Exact Mass525.22
IUPAC Name(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid
SMILESCCOC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC2CCCCC2)C(=O)O)cc1OC(=O)OCC
InChIInChI=1S/C25H35NO11/c1-4-32-22(29)36-19-12-11-17(13-20(19)37-23(30)33-5-2)15-25(26,21(27)28)14-16(3)34-24(31)35-18-9-7-6-8-10-18/h11-13,16,18H,4-10,14-15,26H2,1-3H3,(H,27,28)/t16-,25?/m0/s1
InChIKeyINHONFHPUOXXFE-YPHZTSLFSA-N
XLogP4.35
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

(4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid
CID 66947509
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid
CID 66945559
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66945747
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949881
(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(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid
CID 66947384
(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944328
(4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid
CID 66949801
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66948016
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66948462
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307
(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-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid (CID 66948291) is (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid is CCOC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC2CCCCC2)C(=O)O)cc1OC(=O)OCC.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid?
The InChIKey is INHONFHPUOXXFE-YPHZTSLFSA-N. The full InChI is InChI=1S/C25H35NO11/c1-4-32-22(29)36-19-12-11-17(13-20(19)37-23(30)33-5-2)15-25(26,21(27)28)14-16(3)34-24(31)35-18-9-7-6-8-10-18/h11-13,16,18H,4-10,14-15,26H2,1-3H3,(H,27,28)/t16-,25?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid has a molecular weight of 525.55 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid is sourced from PubChem (CID 66948291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).