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

C22H31NO10 — CID 66949881

IUPAC(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
SMILESCCCC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OCC)c(OC(=O)OCC)c1)C(=O)O
InChIInChI=1S/C22H31NO10/c1-5-8-18(24)31-14(4)12-22(23,19(25)26)13-15-9-10-16(32-20(27)29-6-2)17(11-15)33-21(28)30-7-3/h9-11,14H,5-8,12-13,23H2,1-4H3,(H,25,26)/t14-,22?/m0/s1
InChIKeyZUFLYOQRFAKPIX-XLEXHMCLSA-N
MW469.49 g/mol
LogP3.20
Rot. Bonds12

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

(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid (PubChem CID 66949881) has the molecular formula C22H31NO10 and a molecular weight of 469.49 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
PubChem CID66949881
Molecular FormulaC22H31NO10
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Name(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
SMILESCCCC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OCC)c(OC(=O)OCC)c1)C(=O)O
InChIInChI=1S/C22H31NO10/c1-5-8-18(24)31-14(4)12-22(23,19(25)26)13-15-9-10-16(32-20(27)29-6-2)17(11-15)33-21(28)30-7-3/h9-11,14H,5-8,12-13,23H2,1-4H3,(H,25,26)/t14-,22?/m0/s1
InChIKeyZUFLYOQRFAKPIX-XLEXHMCLSA-N
XLogP3.20
TPSA160.68 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 ≤ 53.20
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

(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66947929
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66945747
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949904
(4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid
CID 66949801
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoic acid
CID 66947238
(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid
CID 66944272
(2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid
CID 68795083
(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944328
(4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoic acid
CID 66944101
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid (CID 66949881) is (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid is CCCC(=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-butanoyloxypentanoic acid?
The InChIKey is ZUFLYOQRFAKPIX-XLEXHMCLSA-N. The full InChI is InChI=1S/C22H31NO10/c1-5-8-18(24)31-14(4)12-22(23,19(25)26)13-15-9-10-16(32-20(27)29-6-2)17(11-15)33-21(28)30-7-3/h9-11,14H,5-8,12-13,23H2,1-4H3,(H,25,26)/t14-,22?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid has a molecular weight of 469.49 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid is sourced from PubChem (CID 66949881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).