(3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C20H22N2O7 — CID 54470992

IUPAC(3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C20H22N2O7/c23-16-7-6-13(10-17(16)24)8-9-21-19(27)15(11-18(25)26)22-20(28)29-12-14-4-2-1-3-5-14/h1-7,10,15,23-24H,8-9,11-12H2,(H,21,27)(H,22,28)(H,25,26)/t15-/m0/s1
InChIKeyXIIQXVIFYPLQDR-HNNXBMFYSA-N
MW402.40 g/mol
LogP1.53
Rot. Bonds9

About (3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 54470992) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is (3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID54470992
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name(3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C20H22N2O7/c23-16-7-6-13(10-17(16)24)8-9-21-19(27)15(11-18(25)26)22-20(28)29-12-14-4-2-1-3-5-14/h1-7,10,15,23-24H,8-9,11-12H2,(H,21,27)(H,22,28)(H,25,26)/t15-/m0/s1
InChIKeyXIIQXVIFYPLQDR-HNNXBMFYSA-N
XLogP1.53
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.53
H-Bond Donors ≤ 55
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

(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
benzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-5-oxopentyl]carbamate
CID 70164371
benzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-oxopentyl]carbamate
CID 22976137
benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate
CID 54181079
benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11733270
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
benzyl N-[1-[2-(3-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 46539126
benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
(3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 102226946
benzyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-[2-(4-hydroxy-3-methylphenyl)ethylamino]-4-oxobutanoate
CID 18711652
4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 141007109

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 54470992) is (3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of (3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is XIIQXVIFYPLQDR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O7/c23-16-7-6-13(10-17(16)24)8-9-21-19(27)15(11-18(25)26)22-20(28)29-12-14-4-2-1-3-5-14/h1-7,10,15,23-24H,8-9,11-12H2,(H,21,27)(H,22,28)(H,25,26)/t15-/m0/s1.
What are the key properties of (3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
(3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 402.40 g/mol, XLogP of 1.53, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 54470992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).