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

C29H45NO9 — CID 66947453

IUPAC(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
SMILESCCC(C)CC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OC(C)CC)C(=O)O)cc1OC(=O)CC(C)CC
InChIInChI=1S/C29H45NO9/c1-8-18(4)13-26(31)38-24-12-11-22(16-25(24)39-27(32)14-19(5)9-2)15-23(28(33)34)30-17-21(7)37-29(35)36-20(6)10-3/h11-12,16,18-21,23,30H,8-10,13-15,17H2,1-7H3,(H,33,34)/t18?,19?,20?,21?,23-/m0/s1
InChIKeyJTUJJAIYCUNCLS-LUKFGJPWSA-N
MW551.68 g/mol
LogP5.30
Rot. Bonds17

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

(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid (PubChem CID 66947453) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
PubChem CID66947453
Molecular FormulaC29H45NO9
Molecular Weight551.68 g/mol
Exact Mass551.31
IUPAC Name(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
SMILESCCC(C)CC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OC(C)CC)C(=O)O)cc1OC(=O)CC(C)CC
InChIInChI=1S/C29H45NO9/c1-8-18(4)13-26(31)38-24-12-11-22(16-25(24)39-27(32)14-19(5)9-2)15-23(28(33)34)30-17-21(7)37-29(35)36-20(6)10-3/h11-12,16,18-21,23,30H,8-10,13-15,17H2,1-7H3,(H,33,34)/t18?,19?,20?,21?,23-/m0/s1
InChIKeyJTUJJAIYCUNCLS-LUKFGJPWSA-N
XLogP5.30
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid
CID 66944395
(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid
CID 66945482
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949320
[4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66945902
(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid
CID 66944012
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66948060
(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66944082
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66946137
(2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
CID 66949423
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid
CID 66951079
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid
CID 66948133

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid (CID 66947453) is (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid is CCC(C)CC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OC(C)CC)C(=O)O)cc1OC(=O)CC(C)CC.
What is the InChIKey of (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid?
The InChIKey is JTUJJAIYCUNCLS-LUKFGJPWSA-N. The full InChI is InChI=1S/C29H45NO9/c1-8-18(4)13-26(31)38-24-12-11-22(16-25(24)39-27(32)14-19(5)9-2)15-23(28(33)34)30-17-21(7)37-29(35)36-20(6)10-3/h11-12,16,18-21,23,30H,8-10,13-15,17H2,1-7H3,(H,33,34)/t18?,19?,20?,21?,23-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid?
(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid has a molecular weight of 551.68 g/mol, XLogP of 5.30, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid is sourced from PubChem (CID 66947453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).