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

C22H31NO9 — CID 90904410

IUPAC(2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid
SMILESCCOC(=O)O[C@@H](C)[C@@H](C)[C@](N)(Cc1ccc(OC(=O)CC)c(OC(=O)CC)c1)C(=O)O
InChIInChI=1S/C22H31NO9/c1-6-18(24)31-16-10-9-15(11-17(16)32-19(25)7-2)12-22(23,20(26)27)13(4)14(5)30-21(28)29-8-3/h9-11,13-14H,6-8,12,23H2,1-5H3,(H,26,27)/t13-,14+,22-/m1/s1
InChIKeyWYKCRSDEWSVYMQ-ALLJEULLSA-N
MW453.49 g/mol
LogP2.84
Rot. Bonds11

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

(2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid (PubChem CID 90904410) has the molecular formula C22H31NO9 and a molecular weight of 453.49 g/mol. Its IUPAC name is (2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid
PubChem CID90904410
Molecular FormulaC22H31NO9
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name(2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid
SMILESCCOC(=O)O[C@@H](C)[C@@H](C)[C@](N)(Cc1ccc(OC(=O)CC)c(OC(=O)CC)c1)C(=O)O
InChIInChI=1S/C22H31NO9/c1-6-18(24)31-16-10-9-15(11-17(16)32-19(25)7-2)12-22(23,20(26)27)13(4)14(5)30-21(28)29-8-3/h9-11,13-14H,6-8,12,23H2,1-5H3,(H,26,27)/t13-,14+,22-/m1/s1
InChIKeyWYKCRSDEWSVYMQ-ALLJEULLSA-N
XLogP2.84
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.84
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

(2R,3S,4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 91274078
(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid
CID 91573458
(2R,3S,4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 90951996
(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid
CID 91253491
(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid
CID 91596018
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307
(4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid
CID 66949801
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949881
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66945747
(2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid
CID 66950085
(4-ethyl-2-propanoyloxyphenyl) propanoate
CID 90024003
(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66946651

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid?
The IUPAC name of (2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid (CID 90904410) is (2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid?
The canonical SMILES for (2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid is CCOC(=O)O[C@@H](C)[C@@H](C)[C@](N)(Cc1ccc(OC(=O)CC)c(OC(=O)CC)c1)C(=O)O.
What is the InChIKey of (2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid?
The InChIKey is WYKCRSDEWSVYMQ-ALLJEULLSA-N. The full InChI is InChI=1S/C22H31NO9/c1-6-18(24)31-16-10-9-15(11-17(16)32-19(25)7-2)12-22(23,20(26)27)13(4)14(5)30-21(28)29-8-3/h9-11,13-14H,6-8,12,23H2,1-5H3,(H,26,27)/t13-,14+,22-/m1/s1.
What are the key properties of (2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid?
(2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid has a molecular weight of 453.49 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid is sourced from PubChem (CID 90904410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).