(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid

C30H47NO10 — CID 66951398

IUPAC(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid
SMILESCCCCC(=O)OC(C)C(C)C(c1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C30H47NO10/c1-10-13-14-23(32)37-19(5)18(4)24(25(31)26(33)34)20-15-16-21(38-27(35)40-29(6,7)11-2)22(17-20)39-28(36)41-30(8,9)12-3/h15-19,24-25H,10-14,31H2,1-9H3,(H,33,34)/t18?,19?,24?,25-/m0/s1
InChIKeyBXFMQPIERKREMZ-PTIMJTKFSA-N
MW581.70 g/mol
LogP6.35
Rot. Bonds15

About (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid

(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid (PubChem CID 66951398) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid
PubChem CID66951398
Molecular FormulaC30H47NO10
Molecular Weight581.70 g/mol
Exact Mass581.32
IUPAC Name(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid
SMILESCCCCC(=O)OC(C)C(C)C(c1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C30H47NO10/c1-10-13-14-23(32)37-19(5)18(4)24(25(31)26(33)34)20-15-16-21(38-27(35)40-29(6,7)11-2)22(17-20)39-28(36)41-30(8,9)12-3/h15-19,24-25H,10-14,31H2,1-9H3,(H,33,34)/t18?,19?,24?,25-/m0/s1
InChIKeyBXFMQPIERKREMZ-PTIMJTKFSA-N
XLogP6.35
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 56.35
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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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66945354
(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-ethoxycarbonyloxy-4-methylhexanoic acid
CID 66950272
(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-5-butanoyloxy-4-methylhexanoic acid
CID 66949368
(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-pentanoyloxyhexanoic acid
CID 66951068
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid
CID 66949364
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid
CID 66946246
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66947004
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid
CID 66949162
(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950957
(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid
CID 66948084
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
CID 66951048
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
CID 66946678

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid (CID 66951398) is (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid is CCCCC(=O)OC(C)C(C)C(c1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid?
The InChIKey is BXFMQPIERKREMZ-PTIMJTKFSA-N. The full InChI is InChI=1S/C30H47NO10/c1-10-13-14-23(32)37-19(5)18(4)24(25(31)26(33)34)20-15-16-21(38-27(35)40-29(6,7)11-2)22(17-20)39-28(36)41-30(8,9)12-3/h15-19,24-25H,10-14,31H2,1-9H3,(H,33,34)/t18?,19?,24?,25-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid?
(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid has a molecular weight of 581.70 g/mol, XLogP of 6.35, 15 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(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid is sourced from PubChem (CID 66951398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).