(3S)-N-[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C19H21N3O4 — CID 56666842

IUPAC(3S)-N-[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)NO)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C19H21N3O4/c23-15-7-5-12(6-8-15)9-17(19(25)22-26)21-18(24)16-10-13-3-1-2-4-14(13)11-20-16/h1-8,16-17,20,23,26H,9-11H2,(H,21,24)(H,22,25)/t16-,17-/m0/s1
InChIKeyAEBNLRPBLXGKCU-IRXDYDNUSA-N
MW355.39 g/mol
LogP0.64
Rot. Bonds5

About (3S)-N-[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 56666842) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID56666842
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(3S)-N-[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)NO)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C19H21N3O4/c23-15-7-5-12(6-8-15)9-17(19(25)22-26)21-18(24)16-10-13-3-1-2-4-14(13)11-20-16/h1-8,16-17,20,23,26H,9-11H2,(H,21,24)(H,22,25)/t16-,17-/m0/s1
InChIKeyAEBNLRPBLXGKCU-IRXDYDNUSA-N
XLogP0.64
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 56673789
(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 10392281
(3S)-N-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 56663413
methyl 3-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate;hydrochloride
CID 119290984
benzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate
CID 56670275
(3S)-N-[(2R)-1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44668197
4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
CID 53390034
(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 103869739
(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896123
copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate)
CID 53389621
N-[4-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4903692

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 56666842) is (3S)-N-[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)NO)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is AEBNLRPBLXGKCU-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-15-7-5-12(6-8-15)9-17(19(25)22-26)21-18(24)16-10-13-3-1-2-4-14(13)11-20-16/h1-8,16-17,20,23,26H,9-11H2,(H,21,24)(H,22,25)/t16-,17-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 355.39 g/mol, XLogP of 0.64, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 56666842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).