(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid

C29H37NO10 — CID 66944834

IUPAC(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid
SMILESCC(C)COC(=O)Oc1ccc(C(C(C)COC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)C
InChIInChI=1S/C29H37NO10/c1-17(2)14-37-28(34)39-22-12-11-21(13-23(22)40-29(35)38-15-18(3)4)24(25(30)26(31)32)19(5)16-36-27(33)20-9-7-6-8-10-20/h6-13,17-19,24-25H,14-16,30H2,1-5H3,(H,31,32)/t19?,24?,25-/m0/s1
InChIKeyBXYWRUDMARWRGY-GATLKJJBSA-N
MW559.61 g/mol
LogP5.02
Rot. Bonds13

About (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid

(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid (PubChem CID 66944834) has the molecular formula C29H37NO10 and a molecular weight of 559.61 g/mol. Its IUPAC name is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid
PubChem CID66944834
Molecular FormulaC29H37NO10
Molecular Weight559.61 g/mol
Exact Mass559.24
IUPAC Name(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid
SMILESCC(C)COC(=O)Oc1ccc(C(C(C)COC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)C
InChIInChI=1S/C29H37NO10/c1-17(2)14-37-28(34)39-22-12-11-21(13-23(22)40-29(35)38-15-18(3)4)24(25(30)26(31)32)19(5)16-36-27(33)20-9-7-6-8-10-20/h6-13,17-19,24-25H,14-16,30H2,1-5H3,(H,31,32)/t19?,24?,25-/m0/s1
InChIKeyBXYWRUDMARWRGY-GATLKJJBSA-N
XLogP5.02
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 55.02
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,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride
CID 66952117
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid
CID 66943478
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
CID 66949146
(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
CID 66943892
(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66943129
(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66948170
(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid
CID 66948332
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
CID 66945649
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66943525
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944512
(2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid
CID 66944960
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid
CID 66944030

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid (CID 66944834) is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid is CC(C)COC(=O)Oc1ccc(C(C(C)COC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)C.
What is the InChIKey of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid?
The InChIKey is BXYWRUDMARWRGY-GATLKJJBSA-N. The full InChI is InChI=1S/C29H37NO10/c1-17(2)14-37-28(34)39-22-12-11-21(13-23(22)40-29(35)38-15-18(3)4)24(25(30)26(31)32)19(5)16-36-27(33)20-9-7-6-8-10-20/h6-13,17-19,24-25H,14-16,30H2,1-5H3,(H,31,32)/t19?,24?,25-/m0/s1.
What are the key properties of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid?
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid has a molecular weight of 559.61 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 66944834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).