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

C22H31NO11 — CID 66945747

IUPAC(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
SMILESCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OCC)c(OC(=O)OCC)c1)C(=O)O
InChIInChI=1S/C22H31NO11/c1-5-10-31-21(28)32-14(4)12-22(23,18(24)25)13-15-8-9-16(33-19(26)29-6-2)17(11-15)34-20(27)30-7-3/h8-9,11,14H,5-7,10,12-13,23H2,1-4H3,(H,24,25)/t14-,22?/m0/s1
InChIKeyHEYUZAMFXGDRIY-XLEXHMCLSA-N
MW485.49 g/mol
LogP3.42
Rot. Bonds12

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

(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid (PubChem CID 66945747) has the molecular formula C22H31NO11 and a molecular weight of 485.49 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
PubChem CID66945747
Molecular FormulaC22H31NO11
Molecular Weight485.49 g/mol
Exact Mass485.19
IUPAC Name(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
SMILESCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OCC)c(OC(=O)OCC)c1)C(=O)O
InChIInChI=1S/C22H31NO11/c1-5-10-31-21(28)32-14(4)12-22(23,18(24)25)13-15-8-9-16(33-19(26)29-6-2)17(11-15)34-20(27)30-7-3/h8-9,11,14H,5-7,10,12-13,23H2,1-4H3,(H,24,25)/t14-,22?/m0/s1
InChIKeyHEYUZAMFXGDRIY-XLEXHMCLSA-N
XLogP3.42
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 53.42
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-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944328
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66948016
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949881
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66943928
(4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66947189
(4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid
CID 66949801
(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66944747
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66950271
(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid
CID 66948989
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid
CID 66948291
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid
CID 66945049
(2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid
CID 68795083

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid (CID 66945747) is (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid is CCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OCC)c(OC(=O)OCC)c1)C(=O)O.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid?
The InChIKey is HEYUZAMFXGDRIY-XLEXHMCLSA-N. The full InChI is InChI=1S/C22H31NO11/c1-5-10-31-21(28)32-14(4)12-22(23,18(24)25)13-15-8-9-16(33-19(26)29-6-2)17(11-15)34-20(27)30-7-3/h8-9,11,14H,5-7,10,12-13,23H2,1-4H3,(H,24,25)/t14-,22?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid has a molecular weight of 485.49 g/mol, XLogP of 3.42, 12 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-propoxycarbonyloxypentanoic acid is sourced from PubChem (CID 66945747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).