(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C14H18N2O7 — CID 73350116

IUPAC(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C14H18N2O7/c1-23-14(22)9(16-13(21)8(15)6-12(19)20)4-7-2-3-10(17)11(18)5-7/h2-3,5,8-9,17-18H,4,6,15H2,1H3,(H,16,21)(H,19,20)/t8-,9-/m0/s1
InChIKeyOBWHKAOFTVGJPR-IUCAKERBSA-N
MW326.31 g/mol
LogP-0.90
Rot. Bonds7

About (3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 73350116) has the molecular formula C14H18N2O7 and a molecular weight of 326.31 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID73350116
Molecular FormulaC14H18N2O7
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C14H18N2O7/c1-23-14(22)9(16-13(21)8(15)6-12(19)20)4-7-2-3-10(17)11(18)5-7/h2-3,5,8-9,17-18H,4,6,15H2,1H3,(H,16,21)(H,19,20)/t8-,9-/m0/s1
InChIKeyOBWHKAOFTVGJPR-IUCAKERBSA-N
XLogP-0.90
TPSA159.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
(3S)-3-amino-4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635840
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
CID 88626910
CID 88626910
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
CID 173090168
methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 16719165
methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688
3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 67439971
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 25194669

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 73350116) is (3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is OBWHKAOFTVGJPR-IUCAKERBSA-N. The full InChI is InChI=1S/C14H18N2O7/c1-23-14(22)9(16-13(21)8(15)6-12(19)20)4-7-2-3-10(17)11(18)5-7/h2-3,5,8-9,17-18H,4,6,15H2,1H3,(H,16,21)(H,19,20)/t8-,9-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 326.31 g/mol, XLogP of -0.90, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73350116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).