(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid

C21H29NO10 — CID 66946447

IUPAC(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid
SMILESCCC(C)C(=O)OCC(C)C(c1ccc(OC(=O)OC)c(OC(=O)OC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C21H29NO10/c1-6-11(2)19(25)30-10-12(3)16(17(22)18(23)24)13-7-8-14(31-20(26)28-4)15(9-13)32-21(27)29-5/h7-9,11-12,16-17H,6,10,22H2,1-5H3,(H,23,24)/t11?,12?,16?,17-/m0/s1
InChIKeyLVUCCHMCCZTNHX-OUYDNOHKSA-N
MW455.46 g/mol
LogP2.70
Rot. Bonds10

About (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid

(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid (PubChem CID 66946447) has the molecular formula C21H29NO10 and a molecular weight of 455.46 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid
PubChem CID66946447
Molecular FormulaC21H29NO10
Molecular Weight455.46 g/mol
Exact Mass455.18
IUPAC Name(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid
SMILESCCC(C)C(=O)OCC(C)C(c1ccc(OC(=O)OC)c(OC(=O)OC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C21H29NO10/c1-6-11(2)19(25)30-10-12(3)16(17(22)18(23)24)13-7-8-14(31-20(26)28-4)15(9-13)32-21(27)29-5/h7-9,11-12,16-17H,6,10,22H2,1-5H3,(H,23,24)/t11?,12?,16?,17-/m0/s1
InChIKeyLVUCCHMCCZTNHX-OUYDNOHKSA-N
XLogP2.70
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.70
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

(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid
CID 66945757
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid
CID 66945381
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid
CID 66947468
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid
CID 66947711
(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66946919
(2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid
CID 66944960
(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66947029
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)pentanoic acid
CID 66943775
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944811
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66943093
(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid
CID 66948332
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66942648

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid (CID 66946447) is (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid is CCC(C)C(=O)OCC(C)C(c1ccc(OC(=O)OC)c(OC(=O)OC)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid?
The InChIKey is LVUCCHMCCZTNHX-OUYDNOHKSA-N. The full InChI is InChI=1S/C21H29NO10/c1-6-11(2)19(25)30-10-12(3)16(17(22)18(23)24)13-7-8-14(31-20(26)28-4)15(9-13)32-21(27)29-5/h7-9,11-12,16-17H,6,10,22H2,1-5H3,(H,23,24)/t11?,12?,16?,17-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid?
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid has a molecular weight of 455.46 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid is sourced from PubChem (CID 66946447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).