(2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C28H35NO7 — CID 124650199

IUPAC(2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)[C@@H]1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)O
InChIInChI=1S/C28H35NO7/c1-5-36-28(33)23(12-11-18-9-7-6-8-10-18)29-17(2)26(30)21-13-19-15-24(34-3)25(35-4)16-20(19)14-22(21)27(31)32/h6-10,15-17,21-23,29H,5,11-14H2,1-4H3,(H,31,32)/t17-,21-,22+,23+/m1/s1
InChIKeyFAYBZSOZQDRROT-DZWOVHDNSA-N
MW497.59 g/mol
LogP3.23
Rot. Bonds12

About (2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

(2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 124650199) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is (2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID124650199
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Name(2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)[C@@H]1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)O
InChIInChI=1S/C28H35NO7/c1-5-36-28(33)23(12-11-18-9-7-6-8-10-18)29-17(2)26(30)21-13-19-15-24(34-3)25(35-4)16-20(19)14-22(21)27(31)32/h6-10,15-17,21-23,29H,5,11-14H2,1-4H3,(H,31,32)/t17-,21-,22+,23+/m1/s1
InChIKeyFAYBZSOZQDRROT-DZWOVHDNSA-N
XLogP3.23
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 123378457
2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 6850790
tert-butyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 76688544
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 54243401
(Z)-but-2-enedioic acid;tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 71750756
(3S)-2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 59995727
2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 56844151
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 58153794
5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 11307498
(3R)-2-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51387704

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 124650199) is (2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)[C@@H]1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is FAYBZSOZQDRROT-DZWOVHDNSA-N. The full InChI is InChI=1S/C28H35NO7/c1-5-36-28(33)23(12-11-18-9-7-6-8-10-18)29-17(2)26(30)21-13-19-15-24(34-3)25(35-4)16-20(19)14-22(21)27(31)32/h6-10,15-17,21-23,29H,5,11-14H2,1-4H3,(H,31,32)/t17-,21-,22+,23+/m1/s1.
What are the key properties of (2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
(2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 497.59 g/mol, XLogP of 3.23, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 124650199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).