3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid

C27H34N2O7 — CID 66701928

IUPAC3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC1(C)OC[C@@H](COC(=O)C(Cc2ccccc2)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)O1
InChIInChI=1S/C27H34N2O7/c1-27(2)35-18-21(36-27)17-34-26(33)23(16-20-11-7-4-8-12-20)29-22(15-19-9-5-3-6-10-19)25(32)28-14-13-24(30)31/h3-12,21-23,29H,13-18H2,1-2H3,(H,28,32)(H,30,31)/t21-,22+,23?/m1/s1
InChIKeyGWLFRMJMKXSMSR-AXWGZAFASA-N
MW498.58 g/mol
LogP2.08
Rot. Bonds13

About 3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid

3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 66701928) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is 3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
PubChem CID66701928
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Name3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC1(C)OC[C@@H](COC(=O)C(Cc2ccccc2)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)O1
InChIInChI=1S/C27H34N2O7/c1-27(2)35-18-21(36-27)17-34-26(33)23(16-20-11-7-4-8-12-20)29-22(15-19-9-5-3-6-10-19)25(32)28-14-13-24(30)31/h3-12,21-23,29H,13-18H2,1-2H3,(H,28,32)(H,30,31)/t21-,22+,23?/m1/s1
InChIKeyGWLFRMJMKXSMSR-AXWGZAFASA-N
XLogP2.08
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18604342
3-[[(2S)-2-(N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]anilino)propanoyl]amino]propanoic acid
CID 54523844
bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] benzene-1,2-dicarboxylate
CID 165344136
4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid
CID 70436183
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 54260175
methyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-phenylpentanoate
CID 10892135
2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethoxy]acetic acid
CID 146446180
(2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate
CID 90344642
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate
CID 71052698
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
CID 145333613
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 91593989

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 66701928) is 3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid is CC1(C)OC[C@@H](COC(=O)C(Cc2ccccc2)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)O1.
What is the InChIKey of 3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is GWLFRMJMKXSMSR-AXWGZAFASA-N. The full InChI is InChI=1S/C27H34N2O7/c1-27(2)35-18-21(36-27)17-34-26(33)23(16-20-11-7-4-8-12-20)29-22(15-19-9-5-3-6-10-19)25(32)28-14-13-24(30)31/h3-12,21-23,29H,13-18H2,1-2H3,(H,28,32)(H,30,31)/t21-,22+,23?/m1/s1.
What are the key properties of 3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid?
3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 498.58 g/mol, XLogP of 2.08, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 66701928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).