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

C31H41NO8 — CID 66944395

IUPAC(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid
SMILESCCC(C)CC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)c2ccccc2)C(=O)O)cc1OC(=O)CC(C)CC
InChIInChI=1S/C31H41NO8/c1-6-20(3)15-28(33)39-26-14-13-23(18-27(26)40-29(34)16-21(4)7-2)17-25(30(35)36)32-19-22(5)38-31(37)24-11-9-8-10-12-24/h8-14,18,20-22,25,32H,6-7,15-17,19H2,1-5H3,(H,35,36)/t20?,21?,22?,25-/m0/s1
InChIKeyUZGFBSMUAYSJGN-DJYNTIJESA-N
MW555.67 g/mol
LogP5.20
Rot. Bonds16

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

(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid (PubChem CID 66944395) has the molecular formula C31H41NO8 and a molecular weight of 555.67 g/mol. Its IUPAC name is (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid
PubChem CID66944395
Molecular FormulaC31H41NO8
Molecular Weight555.67 g/mol
Exact Mass555.28
IUPAC Name(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid
SMILESCCC(C)CC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)c2ccccc2)C(=O)O)cc1OC(=O)CC(C)CC
InChIInChI=1S/C31H41NO8/c1-6-20(3)15-28(33)39-26-14-13-23(18-27(26)40-29(34)16-21(4)7-2)17-25(30(35)36)32-19-22(5)38-31(37)24-11-9-8-10-12-24/h8-14,18,20-22,25,32H,6-7,15-17,19H2,1-5H3,(H,35,36)/t20?,21?,22?,25-/m0/s1
InChIKeyUZGFBSMUAYSJGN-DJYNTIJESA-N
XLogP5.20
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 55.20
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)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66947453
(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid
CID 66944012
(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid
CID 66945482
(2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
CID 66949423
[4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66945902
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66948060
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66946137
1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate
CID 66951366
(2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
CID 66946941
(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid
CID 66945568
(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66947755
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid (CID 66944395) is (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid is CCC(C)CC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)c2ccccc2)C(=O)O)cc1OC(=O)CC(C)CC.
What is the InChIKey of (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid?
The InChIKey is UZGFBSMUAYSJGN-DJYNTIJESA-N. The full InChI is InChI=1S/C31H41NO8/c1-6-20(3)15-28(33)39-26-14-13-23(18-27(26)40-29(34)16-21(4)7-2)17-25(30(35)36)32-19-22(5)38-31(37)24-11-9-8-10-12-24/h8-14,18,20-22,25,32H,6-7,15-17,19H2,1-5H3,(H,35,36)/t20?,21?,22?,25-/m0/s1.
What are the key properties of (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid?
(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid has a molecular weight of 555.67 g/mol, XLogP of 5.20, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 66944395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).