2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid

C33H36N2O10 — CID 54061191

IUPAC2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cccc(C(=O)O)c1OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C33H36N2O10/c1-20(2)26(34-32(40)42-18-22-12-7-5-8-13-22)30(38)44-25-17-11-16-24(29(36)37)28(25)45-31(39)27(21(3)4)35-33(41)43-19-23-14-9-6-10-15-23/h5-17,20-21,26-27H,18-19H2,1-4H3,(H,34,40)(H,35,41)(H,36,37)/t26-,27-/m0/s1
InChIKeyLZUVJNNNRUFJQE-SVBPBHIXSA-N
MW620.66 g/mol
LogP5.10
Rot. Bonds13

About 2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid

2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid (PubChem CID 54061191) has the molecular formula C33H36N2O10 and a molecular weight of 620.66 g/mol. Its IUPAC name is 2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid.

Molecular Properties

Compound Name2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid
PubChem CID54061191
Molecular FormulaC33H36N2O10
Molecular Weight620.66 g/mol
Exact Mass620.24
IUPAC Name2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cccc(C(=O)O)c1OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C33H36N2O10/c1-20(2)26(34-32(40)42-18-22-12-7-5-8-13-22)30(38)44-25-17-11-16-24(29(36)37)28(25)45-31(39)27(21(3)4)35-33(41)43-19-23-14-9-6-10-15-23/h5-17,20-21,26-27H,18-19H2,1-4H3,(H,34,40)(H,35,41)(H,36,37)/t26-,27-/m0/s1
InChIKeyLZUVJNNNRUFJQE-SVBPBHIXSA-N
XLogP5.10
TPSA166.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931558
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid
CID 23387524
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 11484013
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 86648977
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid?
The IUPAC name of 2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid (CID 54061191) is 2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid.
What is the SMILES notation for 2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid?
The canonical SMILES for 2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cccc(C(=O)O)c1OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of 2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid?
The InChIKey is LZUVJNNNRUFJQE-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H36N2O10/c1-20(2)26(34-32(40)42-18-22-12-7-5-8-13-22)30(38)44-25-17-11-16-24(29(36)37)28(25)45-31(39)27(21(3)4)35-33(41)43-19-23-14-9-6-10-15-23/h5-17,20-21,26-27H,18-19H2,1-4H3,(H,34,40)(H,35,41)(H,36,37)/t26-,27-/m0/s1.
What are the key properties of 2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid?
2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid has a molecular weight of 620.66 g/mol, XLogP of 5.10, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid is sourced from PubChem (CID 54061191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).