3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid

C35H40N2O10 — CID 23387524

IUPAC3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(CCC(=O)O)cc1OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C35H40N2O10/c1-22(2)30(36-34(42)44-20-25-11-7-5-8-12-25)32(40)46-27-17-15-24(16-18-29(38)39)19-28(27)47-33(41)31(23(3)4)37-35(43)45-21-26-13-9-6-10-14-26/h5-15,17,19,22-23,30-31H,16,18,20-21H2,1-4H3,(H,36,42)(H,37,43)(H,38,39)/t30-,31-/m0/s1
InChIKeyBAAACCCPZXASMA-CONSDPRKSA-N
MW648.71 g/mol
LogP5.42
Rot. Bonds15

About 3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid

3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid (PubChem CID 23387524) has the molecular formula C35H40N2O10 and a molecular weight of 648.71 g/mol. Its IUPAC name is 3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid
PubChem CID23387524
Molecular FormulaC35H40N2O10
Molecular Weight648.71 g/mol
Exact Mass648.27
IUPAC Name3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(CCC(=O)O)cc1OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C35H40N2O10/c1-22(2)30(36-34(42)44-20-25-11-7-5-8-12-25)32(40)46-27-17-15-24(16-18-29(38)39)19-28(27)47-33(41)31(23(3)4)37-35(43)45-21-26-13-9-6-10-14-26/h5-15,17,19,22-23,30-31H,16,18,20-21H2,1-4H3,(H,36,42)(H,37,43)(H,38,39)/t30-,31-/m0/s1
InChIKeyBAAACCCPZXASMA-CONSDPRKSA-N
XLogP5.42
TPSA166.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid with MolForge

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Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid
CID 54061191
(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931558
[4-[2-hydroxy-3-(iodomethoxy)-3-oxoprop-1-enyl]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyphenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931593
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
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
[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 66747953
2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 86648977

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid (CID 23387524) is 3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(CCC(=O)O)cc1OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of 3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid?
The InChIKey is BAAACCCPZXASMA-CONSDPRKSA-N. The full InChI is InChI=1S/C35H40N2O10/c1-22(2)30(36-34(42)44-20-25-11-7-5-8-12-25)32(40)46-27-17-15-24(16-18-29(38)39)19-28(27)47-33(41)31(23(3)4)37-35(43)45-21-26-13-9-6-10-14-26/h5-15,17,19,22-23,30-31H,16,18,20-21H2,1-4H3,(H,36,42)(H,37,43)(H,38,39)/t30-,31-/m0/s1.
What are the key properties of 3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid?
3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid has a molecular weight of 648.71 g/mol, XLogP of 5.42, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 23387524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).