(3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid

C26H33N3O8 — CID 118226606

IUPAC(3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid
SMILESCOC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCc1ccccc1)C(=O)NCc1cccc(OC)c1OC
InChIInChI=1S/C26H33N3O8/c1-35-16-20(25(33)27-15-18-10-7-11-21(36-2)24(18)37-3)29-26(34)19(14-23(31)32)28-22(30)13-12-17-8-5-4-6-9-17/h4-11,19-20H,12-16H2,1-3H3,(H,27,33)(H,28,30)(H,29,34)(H,31,32)/t19-,20-/m0/s1
InChIKeyMPKUQVIAMNGDMM-PMACEKPBSA-N
MW515.56 g/mol
LogP1.04
Rot. Bonds15

About (3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid

(3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid (PubChem CID 118226606) has the molecular formula C26H33N3O8 and a molecular weight of 515.56 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid
PubChem CID118226606
Molecular FormulaC26H33N3O8
Molecular Weight515.56 g/mol
Exact Mass515.23
IUPAC Name(3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid
SMILESCOC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCc1ccccc1)C(=O)NCc1cccc(OC)c1OC
InChIInChI=1S/C26H33N3O8/c1-35-16-20(25(33)27-15-18-10-7-11-21(36-2)24(18)37-3)29-26(34)19(14-23(31)32)28-22(30)13-12-17-8-5-4-6-9-17/h4-11,19-20H,12-16H2,1-3H3,(H,27,33)(H,28,30)(H,29,34)(H,31,32)/t19-,20-/m0/s1
InChIKeyMPKUQVIAMNGDMM-PMACEKPBSA-N
XLogP1.04
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid with MolForge

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Related Compounds

(2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 123132922
(2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide
CID 162663520
N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 123162957
(2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide
CID 158584949
benzyl (3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 129093863
acetic acid;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide
CID 144886390
(3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid
CID 118226695
N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
CID 123517121
tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate
CID 118234456
3-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]propanamide
CID 46587581
benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide
CID 144886361
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyacetamide
CID 47161214

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid (CID 118226606) is (3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid is COC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCc1ccccc1)C(=O)NCc1cccc(OC)c1OC.
What is the InChIKey of (3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid?
The InChIKey is MPKUQVIAMNGDMM-PMACEKPBSA-N. The full InChI is InChI=1S/C26H33N3O8/c1-35-16-20(25(33)27-15-18-10-7-11-21(36-2)24(18)37-3)29-26(34)19(14-23(31)32)28-22(30)13-12-17-8-5-4-6-9-17/h4-11,19-20H,12-16H2,1-3H3,(H,27,33)(H,28,30)(H,29,34)(H,31,32)/t19-,20-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid?
(3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid has a molecular weight of 515.56 g/mol, XLogP of 1.04, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid is sourced from PubChem (CID 118226606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).