ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate

C20H24N2O7 — CID 22788075

IUPACethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C20H24N2O7/c1-2-29-20(28)14(8-12-4-6-16(24)18(26)10-12)22-19(27)13(21)7-11-3-5-15(23)17(25)9-11/h3-6,9-10,13-14,23-26H,2,7-8,21H2,1H3,(H,22,27)/t13-,14-/m0/s1
InChIKeyVBVQPXIIKQPCTP-KBPBESRZSA-N
MW404.42 g/mol
LogP0.67
Rot. Bonds8

About ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate

ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 22788075) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID22788075
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Nameethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C20H24N2O7/c1-2-29-20(28)14(8-12-4-6-16(24)18(26)10-12)22-19(27)13(21)7-11-3-5-15(23)17(25)9-11/h3-6,9-10,13-14,23-26H,2,7-8,21H2,1H3,(H,22,27)/t13-,14-/m0/s1
InChIKeyVBVQPXIIKQPCTP-KBPBESRZSA-N
XLogP0.67
TPSA162.34 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 50.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

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-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73350116
ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 58271503
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methylpentan-2-yl)propanamide
CID 61464230
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide
CID 63842842
(3S)-3-amino-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635998
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
CID 61155614

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate (CID 22788075) is ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate is CCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is VBVQPXIIKQPCTP-KBPBESRZSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-2-29-20(28)14(8-12-4-6-16(24)18(26)10-12)22-19(27)13(21)7-11-3-5-15(23)17(25)9-11/h3-6,9-10,13-14,23-26H,2,7-8,21H2,1H3,(H,22,27)/t13-,14-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 404.42 g/mol, XLogP of 0.67, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 22788075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).