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

C22H31NO9 — CID 66944826

IUPAC(4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
SMILESCCC(C)(C)OC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)O
InChIInChI=1S/C22H31NO9/c1-7-21(5,6)32-20(28)29-13(2)11-22(23,19(26)27)12-16-8-9-17(30-14(3)24)18(10-16)31-15(4)25/h8-10,13H,7,11-12,23H2,1-6H3,(H,26,27)/t13-,22?/m0/s1
InChIKeyFRYHSBFIKZPWAK-JHAYDQECSA-N
MW453.49 g/mol
LogP2.98
Rot. Bonds10

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

(4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid (PubChem CID 66944826) has the molecular formula C22H31NO9 and a molecular weight of 453.49 g/mol. Its IUPAC name is (4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
PubChem CID66944826
Molecular FormulaC22H31NO9
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name(4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
SMILESCCC(C)(C)OC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)O
InChIInChI=1S/C22H31NO9/c1-7-21(5,6)32-20(28)29-13(2)11-22(23,19(26)27)12-16-8-9-17(30-14(3)24)18(10-16)31-15(4)25/h8-10,13H,7,11-12,23H2,1-6H3,(H,26,27)/t13-,22?/m0/s1
InChIKeyFRYHSBFIKZPWAK-JHAYDQECSA-N
XLogP2.98
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.98
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

(4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66947617
(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid
CID 66948989
(4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2,3-dimethylbutanoyloxy)pentanoic acid
CID 66947361
methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxypentanoate
CID 66951310
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66948696
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307
(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-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949404
(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid
CID 66943431
(4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66948113
(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944328
(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-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid?
The IUPAC name of (4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid (CID 66944826) is (4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid is CCC(C)(C)OC(=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-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid?
The InChIKey is FRYHSBFIKZPWAK-JHAYDQECSA-N. The full InChI is InChI=1S/C22H31NO9/c1-7-21(5,6)32-20(28)29-13(2)11-22(23,19(26)27)12-16-8-9-17(30-14(3)24)18(10-16)31-15(4)25/h8-10,13H,7,11-12,23H2,1-6H3,(H,26,27)/t13-,22?/m0/s1.
What are the key properties of (4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid?
(4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid has a molecular weight of 453.49 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66944826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).