(2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid

C19H26N2O6 — CID 44613199

IUPAC(2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H26N2O6/c1-11(22)15(17(24)25)20-16(23)14-9-12-7-5-6-8-13(12)10-21(14)18(26)27-19(2,3)4/h5-8,11,14-15,22H,9-10H2,1-4H3,(H,20,23)(H,24,25)/t11-,14+,15+/m1/s1
InChIKeyKCRNFWLLXOIZOK-UGFHNGPFSA-N
MW378.43 g/mol
LogP1.30
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid (PubChem CID 44613199) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
PubChem CID44613199
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H26N2O6/c1-11(22)15(17(24)25)20-16(23)14-9-12-7-5-6-8-13(12)10-21(14)18(26)27-19(2,3)4/h5-8,11,14-15,22H,9-10H2,1-4H3,(H,20,23)(H,24,25)/t11-,14+,15+/m1/s1
InChIKeyKCRNFWLLXOIZOK-UGFHNGPFSA-N
XLogP1.30
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 41076275
tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15546995
tert-butyl (3S)-3-(phenacylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11269421
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl (3R)-3-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 92508335
dimethyl (2S)-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanedioate
CID 44612802
tert-butyl 3-(phenacylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 158456907
3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 4912149
tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90040706
(2S)-2-[[(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-methylbutanoic acid
CID 46233654
tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733132

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid (CID 44613199) is (2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid?
The InChIKey is KCRNFWLLXOIZOK-UGFHNGPFSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-11(22)15(17(24)25)20-16(23)14-9-12-7-5-6-8-13(12)10-21(14)18(26)27-19(2,3)4/h5-8,11,14-15,22H,9-10H2,1-4H3,(H,20,23)(H,24,25)/t11-,14+,15+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid has a molecular weight of 378.43 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 44613199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).