benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate

C33H34N2O11 — CID 3048781

IUPACbenzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
SMILESCC(=O)Oc1ccc(C[C@H](NC(=O)[C@@H](N)Cc2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)OCc2ccccc2)cc1OC(C)=O
InChIInChI=1S/C33H34N2O11/c1-19(36)43-28-12-10-24(16-30(28)45-21(3)38)14-26(34)32(40)35-27(33(41)42-18-23-8-6-5-7-9-23)15-25-11-13-29(44-20(2)37)31(17-25)46-22(4)39/h5-13,16-17,26-27H,14-15,18,34H2,1-4H3,(H,35,40)/t26-,27-/m0/s1
InChIKeyRWXYNQTWUZVALA-SVBPBHIXSA-N
MW634.64 g/mol
LogP2.73
Rot. Bonds13

About benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate

benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate (PubChem CID 3048781) has the molecular formula C33H34N2O11 and a molecular weight of 634.64 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
PubChem CID3048781
Molecular FormulaC33H34N2O11
Molecular Weight634.64 g/mol
Exact Mass634.22
IUPAC Namebenzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
SMILESCC(=O)Oc1ccc(C[C@H](NC(=O)[C@@H](N)Cc2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)OCc2ccccc2)cc1OC(C)=O
InChIInChI=1S/C33H34N2O11/c1-19(36)43-28-12-10-24(16-30(28)45-21(3)38)14-26(34)32(40)35-27(33(41)42-18-23-8-6-5-7-9-23)15-25-11-13-29(44-20(2)37)31(17-25)46-22(4)39/h5-13,16-17,26-27H,14-15,18,34H2,1-4H3,(H,35,40)/t26-,27-/m0/s1
InChIKeyRWXYNQTWUZVALA-SVBPBHIXSA-N
XLogP2.73
TPSA186.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788073
benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 22788095
ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 22788102
benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate
CID 141329588
benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate
CID 102062435
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate
CID 78071346
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706
benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate
CID 165117045
benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
CID 144576469
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 24738427

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate (CID 3048781) is benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate is CC(=O)Oc1ccc(C[C@H](NC(=O)[C@@H](N)Cc2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)OCc2ccccc2)cc1OC(C)=O.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate?
The InChIKey is RWXYNQTWUZVALA-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H34N2O11/c1-19(36)43-28-12-10-24(16-30(28)45-21(3)38)14-26(34)32(40)35-27(33(41)42-18-23-8-6-5-7-9-23)15-25-11-13-29(44-20(2)37)31(17-25)46-22(4)39/h5-13,16-17,26-27H,14-15,18,34H2,1-4H3,(H,35,40)/t26-,27-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate?
benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate has a molecular weight of 634.64 g/mol, XLogP of 2.73, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate is sourced from PubChem (CID 3048781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).