(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid

C21H29NO9 — CID 66948989

IUPAC(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid
SMILESCCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)O
InChIInChI=1S/C21H29NO9/c1-5-6-9-28-20(27)29-13(2)11-21(22,19(25)26)12-16-7-8-17(30-14(3)23)18(10-16)31-15(4)24/h7-8,10,13H,5-6,9,11-12,22H2,1-4H3,(H,25,26)/t13-,21?/m0/s1
InChIKeyAKDZIELETXSTFE-JRTLGTJJSA-N
MW439.46 g/mol
LogP2.59
Rot. Bonds11

About (4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid

(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid (PubChem CID 66948989) has the molecular formula C21H29NO9 and a molecular weight of 439.46 g/mol. Its IUPAC name is (4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid
PubChem CID66948989
Molecular FormulaC21H29NO9
Molecular Weight439.46 g/mol
Exact Mass439.18
IUPAC Name(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid
SMILESCCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)O
InChIInChI=1S/C21H29NO9/c1-5-6-9-28-20(27)29-13(2)11-21(22,19(25)26)12-16-7-8-17(30-14(3)23)18(10-16)31-15(4)24/h7-8,10,13H,5-6,9,11-12,22H2,1-4H3,(H,25,26)/t13-,21?/m0/s1
InChIKeyAKDZIELETXSTFE-JRTLGTJJSA-N
XLogP2.59
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid
CID 66949370
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66951468
(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
(2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid
CID 68795083
(4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66944826
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66945747
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66948016
(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944328
(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66947929
(4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2,3-dimethylbutanoyloxy)pentanoic acid
CID 66947361
(4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid
CID 66949801

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid?
The IUPAC name of (4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid (CID 66948989) is (4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid.
What is the SMILES notation for (4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid?
The canonical SMILES for (4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid is CCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)O.
What is the InChIKey of (4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid?
The InChIKey is AKDZIELETXSTFE-JRTLGTJJSA-N. The full InChI is InChI=1S/C21H29NO9/c1-5-6-9-28-20(27)29-13(2)11-21(22,19(25)26)12-16-7-8-17(30-14(3)23)18(10-16)31-15(4)24/h7-8,10,13H,5-6,9,11-12,22H2,1-4H3,(H,25,26)/t13-,21?/m0/s1.
What are the key properties of (4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid?
(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid has a molecular weight of 439.46 g/mol, XLogP of 2.59, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid is sourced from PubChem (CID 66948989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).