methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate

C20H24N2O5 — CID 16719165

IUPACmethyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H](N)[C@H](C)c1ccccc1
InChIInChI=1S/C20H24N2O5/c1-12(14-6-4-3-5-7-14)18(21)19(25)22-15(20(26)27-2)10-13-8-9-16(23)17(24)11-13/h3-9,11-12,15,18,23-24H,10,21H2,1-2H3,(H,22,25)/t12-,15+,18+/m1/s1
InChIKeyHUAKIQHWONPEDG-MRAWALMUSA-N
MW372.42 g/mol
LogP1.43
Rot. Bonds7

About methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate

methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 16719165) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID16719165
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namemethyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H](N)[C@H](C)c1ccccc1
InChIInChI=1S/C20H24N2O5/c1-12(14-6-4-3-5-7-14)18(21)19(25)22-15(20(26)27-2)10-13-8-9-16(23)17(24)11-13/h3-9,11-12,15,18,23-24H,10,21H2,1-2H3,(H,22,25)/t12-,15+,18+/m1/s1
InChIKeyHUAKIQHWONPEDG-MRAWALMUSA-N
XLogP1.43
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-1-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]azanium chloride
CID 87623017
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73350116
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 25194669
CID 101226418
CID 101226418
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
CID 59047661
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate (CID 16719165) is methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H](N)[C@H](C)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is HUAKIQHWONPEDG-MRAWALMUSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-12(14-6-4-3-5-7-14)18(21)19(25)22-15(20(26)27-2)10-13-8-9-16(23)17(24)11-13/h3-9,11-12,15,18,23-24H,10,21H2,1-2H3,(H,22,25)/t12-,15+,18+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 372.42 g/mol, XLogP of 1.43, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 16719165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).