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

C31H41NO8 — CID 66945649

IUPAC(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
SMILESCCC(C)(C)C(=O)Oc1ccc(C(C(C)COC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)C(C)(C)CC
InChIInChI=1S/C31H41NO8/c1-8-30(4,5)28(36)39-22-16-15-21(17-23(22)40-29(37)31(6,7)9-2)24(25(32)26(33)34)19(3)18-38-27(35)20-13-11-10-12-14-20/h10-17,19,24-25H,8-9,18,32H2,1-7H3,(H,33,34)/t19?,24?,25-/m0/s1
InChIKeyKRZXZOPZBUBUBM-GATLKJJBSA-N
MW555.67 g/mol
LogP5.36
Rot. Bonds13

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

(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid (PubChem CID 66945649) has the molecular formula C31H41NO8 and a molecular weight of 555.67 g/mol. Its IUPAC name is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
PubChem CID66945649
Molecular FormulaC31H41NO8
Molecular Weight555.67 g/mol
Exact Mass555.28
IUPAC Name(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
SMILESCCC(C)(C)C(=O)Oc1ccc(C(C(C)COC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)C(C)(C)CC
InChIInChI=1S/C31H41NO8/c1-8-30(4,5)28(36)39-22-16-15-21(17-23(22)40-29(37)31(6,7)9-2)24(25(32)26(33)34)19(3)18-38-27(35)20-13-11-10-12-14-20/h10-17,19,24-25H,8-9,18,32H2,1-7H3,(H,33,34)/t19?,24?,25-/m0/s1
InChIKeyKRZXZOPZBUBUBM-GATLKJJBSA-N
XLogP5.36
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 55.36
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

(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66946638
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid
CID 66943478
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid
CID 66945381
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66943957
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
CID 66949146
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid
CID 66944834
(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(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid
CID 66945598
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
CID 66948355
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66944723
(2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid
CID 67214137
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66945549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid (CID 66945649) is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid is CCC(C)(C)C(=O)Oc1ccc(C(C(C)COC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)C(C)(C)CC.
What is the InChIKey of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid?
The InChIKey is KRZXZOPZBUBUBM-GATLKJJBSA-N. The full InChI is InChI=1S/C31H41NO8/c1-8-30(4,5)28(36)39-22-16-15-21(17-23(22)40-29(37)31(6,7)9-2)24(25(32)26(33)34)19(3)18-38-27(35)20-13-11-10-12-14-20/h10-17,19,24-25H,8-9,18,32H2,1-7H3,(H,33,34)/t19?,24?,25-/m0/s1.
What are the key properties of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid?
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid has a molecular weight of 555.67 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 66945649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).