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

C22H31NO8 — CID 66947361

IUPAC(4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2,3-dimethylbutanoyloxy)pentanoic acid
SMILESCC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)C(C)C)C(=O)O)cc1OC(C)=O
InChIInChI=1S/C22H31NO8/c1-12(2)14(4)20(26)29-13(3)10-22(23,21(27)28)11-17-7-8-18(30-15(5)24)19(9-17)31-16(6)25/h7-9,12-14H,10-11,23H2,1-6H3,(H,27,28)/t13-,14?,22?/m0/s1
InChIKeySXWDIOJOFQDZBP-QSLFRCLVSA-N
MW437.49 g/mol
LogP2.48
Rot. Bonds10

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

(4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2,3-dimethylbutanoyloxy)pentanoic acid (PubChem CID 66947361) has the molecular formula C22H31NO8 and a molecular weight of 437.49 g/mol. Its IUPAC name is (4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2,3-dimethylbutanoyloxy)pentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2,3-dimethylbutanoyloxy)pentanoic acid
PubChem CID66947361
Molecular FormulaC22H31NO8
Molecular Weight437.49 g/mol
Exact Mass437.20
IUPAC Name(4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2,3-dimethylbutanoyloxy)pentanoic acid
SMILESCC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)C(C)C)C(=O)O)cc1OC(C)=O
InChIInChI=1S/C22H31NO8/c1-12(2)14(4)20(26)29-13(3)10-22(23,21(27)28)11-17-7-8-18(30-15(5)24)19(9-17)31-16(6)25/h7-9,12-14H,10-11,23H2,1-6H3,(H,27,28)/t13-,14?,22?/m0/s1
InChIKeySXWDIOJOFQDZBP-QSLFRCLVSA-N
XLogP2.48
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid
CID 66948989
(4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66944826
(4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66945338
(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(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66945922
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66944076
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66943590
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66948502
(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944176
methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 66950913

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2,3-dimethylbutanoyloxy)pentanoic acid?
The IUPAC name of (4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2,3-dimethylbutanoyloxy)pentanoic acid (CID 66947361) is (4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2,3-dimethylbutanoyloxy)pentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2,3-dimethylbutanoyloxy)pentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2,3-dimethylbutanoyloxy)pentanoic acid is CC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)C(C)C)C(=O)O)cc1OC(C)=O.
What is the InChIKey of (4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2,3-dimethylbutanoyloxy)pentanoic acid?
The InChIKey is SXWDIOJOFQDZBP-QSLFRCLVSA-N. The full InChI is InChI=1S/C22H31NO8/c1-12(2)14(4)20(26)29-13(3)10-22(23,21(27)28)11-17-7-8-18(30-15(5)24)19(9-17)31-16(6)25/h7-9,12-14H,10-11,23H2,1-6H3,(H,27,28)/t13-,14?,22?/m0/s1.
What are the key properties of (4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2,3-dimethylbutanoyloxy)pentanoic acid?
(4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2,3-dimethylbutanoyloxy)pentanoic acid has a molecular weight of 437.49 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2,3-dimethylbutanoyloxy)pentanoic acid is sourced from PubChem (CID 66947361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).