(3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C26H34N2O7 — CID 174801081

IUPAC(3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(CCN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)c1ccc(OC)c(O)c1
InChIInChI=1S/C26H34N2O7/c1-4-18(19-10-11-23(34-2)22(29)15-19)12-13-27-20(16-24(30)31)25(32)28-21(26(33)35-3)14-17-8-6-5-7-9-17/h5-11,15,18,20-21,27,29H,4,12-14,16H2,1-3H3,(H,28,32)(H,30,31)/t18?,20-,21-/m0/s1
InChIKeyXPLHCBKAZJGRQR-LLQWEQGGSA-N
MW486.57 g/mol
LogP2.62
Rot. Bonds14

About (3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 174801081) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is (3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID174801081
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Name(3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(CCN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)c1ccc(OC)c(O)c1
InChIInChI=1S/C26H34N2O7/c1-4-18(19-10-11-23(34-2)22(29)15-19)12-13-27-20(16-24(30)31)25(32)28-21(26(33)35-3)14-17-8-6-5-7-9-17/h5-11,15,18,20-21,27,29H,4,12-14,16H2,1-3H3,(H,28,32)(H,30,31)/t18?,20-,21-/m0/s1
InChIKeyXPLHCBKAZJGRQR-LLQWEQGGSA-N
XLogP2.62
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane
CID 157478756
(3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11213284
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[3-(4-methoxyphenyl)butylamino]-4-oxobutanoic acid
CID 69258063
(3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 20576122
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
(3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 87756096
(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 12011940
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
(3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 101199390
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
CID 88626910
CID 88626910

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 174801081) is (3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is CCC(CCN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)c1ccc(OC)c(O)c1.
What is the InChIKey of (3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is XPLHCBKAZJGRQR-LLQWEQGGSA-N. The full InChI is InChI=1S/C26H34N2O7/c1-4-18(19-10-11-23(34-2)22(29)15-19)12-13-27-20(16-24(30)31)25(32)28-21(26(33)35-3)14-17-8-6-5-7-9-17/h5-11,15,18,20-21,27,29H,4,12-14,16H2,1-3H3,(H,28,32)(H,30,31)/t18?,20-,21-/m0/s1.
What are the key properties of (3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 486.57 g/mol, XLogP of 2.62, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 174801081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).