(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid

C31H49NO8 — CID 66946192

IUPAC(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid
SMILESCCC(C)CC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)C(C)C(C)C)C(=O)O)cc1OC(=O)CC(C)CC
InChIInChI=1S/C31H49NO8/c1-10-20(6)15-27(33)38-25-14-13-24(17-26(25)39-28(34)16-21(7)11-2)18-31(30(36)37,32-22(8)12-3)40-29(35)23(9)19(4)5/h13-14,17,19-23,32H,10-12,15-16,18H2,1-9H3,(H,36,37)/t20?,21?,22?,23?,31-/m0/s1
InChIKeyCWLFQOHKCPQJTQ-OPMKFRMSSA-N
MW563.73 g/mol
LogP5.92
Rot. Bonds17

About (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid

(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid (PubChem CID 66946192) has the molecular formula C31H49NO8 and a molecular weight of 563.73 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid
PubChem CID66946192
Molecular FormulaC31H49NO8
Molecular Weight563.73 g/mol
Exact Mass563.35
IUPAC Name(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid
SMILESCCC(C)CC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)C(C)C(C)C)C(=O)O)cc1OC(=O)CC(C)CC
InChIInChI=1S/C31H49NO8/c1-10-20(6)15-27(33)38-25-14-13-24(17-26(25)39-28(34)16-21(7)11-2)18-31(30(36)37,32-22(8)12-3)40-29(35)23(9)19(4)5/h13-14,17,19-23,32H,10-12,15-16,18H2,1-9H3,(H,36,37)/t20?,21?,22?,23?,31-/m0/s1
InChIKeyCWLFQOHKCPQJTQ-OPMKFRMSSA-N
XLogP5.92
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.73
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
CID 66949069
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid
CID 66950086
(2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid
CID 66949502
(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid
CID 66950639
(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-butoxycarbonyloxypropanoic acid
CID 66951714
(2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid
CID 66951297
(2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid
CID 66950085
(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66944746
(2S)-2-(butan-2-ylamino)-3-[3,4-di(butanoyloxy)phenyl]-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66950900
(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid
CID 66950837
(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
CID 66951267
(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
CID 66951572

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid (CID 66946192) is (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid is CCC(C)CC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)C(C)C(C)C)C(=O)O)cc1OC(=O)CC(C)CC.
What is the InChIKey of (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid?
The InChIKey is CWLFQOHKCPQJTQ-OPMKFRMSSA-N. The full InChI is InChI=1S/C31H49NO8/c1-10-20(6)15-27(33)38-25-14-13-24(17-26(25)39-28(34)16-21(7)11-2)18-31(30(36)37,32-22(8)12-3)40-29(35)23(9)19(4)5/h13-14,17,19-23,32H,10-12,15-16,18H2,1-9H3,(H,36,37)/t20?,21?,22?,23?,31-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid?
(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid has a molecular weight of 563.73 g/mol, XLogP of 5.92, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,3-dimethylbutanoyloxy)propanoic acid is sourced from PubChem (CID 66946192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).