(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid

C18H26N2O5 — CID 139586870

IUPAC(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC[C@@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H26N2O5/c1-5-11(2)16(19-12(3)21)17(23)20(4)15(18(24)25)10-13-6-8-14(22)9-7-13/h6-9,11,15-16,22H,5,10H2,1-4H3,(H,19,21)(H,24,25)/t11-,15-,16+/m1/s1
InChIKeyQNVPGMVRAOKATO-LYRGGWFBSA-N
MW350.42 g/mol
LogP1.40
Rot. Bonds8

About (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid

(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 139586870) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID139586870
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC[C@@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H26N2O5/c1-5-11(2)16(19-12(3)21)17(23)20(4)15(18(24)25)10-13-6-8-14(22)9-7-13/h6-9,11,15-16,22H,5,10H2,1-4H3,(H,19,21)(H,24,25)/t11-,15-,16+/m1/s1
InChIKeyQNVPGMVRAOKATO-LYRGGWFBSA-N
XLogP1.40
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid
CID 163153476
2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid
CID 146637688
2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70070432
(2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54080128
2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 139433016
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2S)-3-methyl-2-[[(2R,3S)-3-methyl-2-propanoyloxypentanoyl]amino]butanoyl]amino]propanoyl]-methylamino]propanoate
CID 138672973
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 19953981
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18232151
[(2S,3S)-1-[[(2R)-1-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
CID 138672284
[(2R,3S)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
CID 138672515
[(2R,3R)-1-[[(2R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2R)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
CID 155298588

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 139586870) is (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid is CC[C@@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is QNVPGMVRAOKATO-LYRGGWFBSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-5-11(2)16(19-12(3)21)17(23)20(4)15(18(24)25)10-13-6-8-14(22)9-7-13/h6-9,11,15-16,22H,5,10H2,1-4H3,(H,19,21)(H,24,25)/t11-,15-,16+/m1/s1.
What are the key properties of (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid?
(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 350.42 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 139586870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).