(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid

C22H31NO10 — CID 66943590

IUPAC(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
SMILESCCCC(C)C(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OC)c(OC(=O)OC)c1)C(=O)O
InChIInChI=1S/C22H31NO10/c1-6-7-13(2)18(24)31-14(3)11-22(23,19(25)26)12-15-8-9-16(32-20(27)29-4)17(10-15)33-21(28)30-5/h8-10,13-14H,6-7,11-12,23H2,1-5H3,(H,25,26)/t13?,14-,22?/m0/s1
InChIKeyROSLKXQSEFYJHE-ABTIHDLSSA-N
MW469.49 g/mol
LogP3.06
Rot. Bonds11

About (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid

(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid (PubChem CID 66943590) 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(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
PubChem CID66943590
Molecular FormulaC22H31NO10
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Name(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
SMILESCCCC(C)C(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OC)c(OC(=O)OC)c1)C(=O)O
InChIInChI=1S/C22H31NO10/c1-6-7-13(2)18(24)31-14(3)11-22(23,19(25)26)12-15-8-9-16(32-20(27)29-4)17(10-15)33-21(28)30-5/h8-10,13-14H,6-7,11-12,23H2,1-5H3,(H,25,26)/t13?,14-,22?/m0/s1
InChIKeyROSLKXQSEFYJHE-ABTIHDLSSA-N
XLogP3.06
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.06
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(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66947362
(4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66944269
methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 66945006
(4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid
CID 66943801
methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 66950913
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoic acid
CID 66947238
(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944328
(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(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949404
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 66949394
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 90824484

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid (CID 66943590) is (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid is CCCC(C)C(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OC)c(OC(=O)OC)c1)C(=O)O.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid?
The InChIKey is ROSLKXQSEFYJHE-ABTIHDLSSA-N. The full InChI is InChI=1S/C22H31NO10/c1-6-7-13(2)18(24)31-14(3)11-22(23,19(25)26)12-15-8-9-16(32-20(27)29-4)17(10-15)33-21(28)30-5/h8-10,13-14H,6-7,11-12,23H2,1-5H3,(H,25,26)/t13?,14-,22?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid?
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid has a molecular weight of 469.49 g/mol, XLogP of 3.06, 11 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(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid is sourced from PubChem (CID 66943590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).