(2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid

C14H18N2O4 — CID 80757153

IUPAC(2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid
SMILESO=C(O)[C@@H](CO)NC(=O)N1CCCCc2ccccc21
InChIInChI=1S/C14H18N2O4/c17-9-11(13(18)19)15-14(20)16-8-4-3-6-10-5-1-2-7-12(10)16/h1-2,5,7,11,17H,3-4,6,8-9H2,(H,15,20)(H,18,19)/t11-/m1/s1
InChIKeyAPGKXFXQNLCAIP-LLVKDONJSA-N
MW278.31 g/mol
LogP0.98
Rot. Bonds3

About (2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid

(2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid (PubChem CID 80757153) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid
PubChem CID80757153
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid
SMILESO=C(O)[C@@H](CO)NC(=O)N1CCCCc2ccccc21
InChIInChI=1S/C14H18N2O4/c17-9-11(13(18)19)15-14(20)16-8-4-3-6-10-5-1-2-7-12(10)16/h1-2,5,7,11,17H,3-4,6,8-9H2,(H,15,20)(H,18,19)/t11-/m1/s1
InChIKeyAPGKXFXQNLCAIP-LLVKDONJSA-N
XLogP0.98
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-2H-quinoline-1-carbonylamino)butanoic acid
CID 61185072
4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid
CID 61184722
2-(2,3-dihydroindole-1-carbonylamino)-4-hydroxybutanoic acid
CID 61230248
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
3-cyclohexyl-2-(2,3-dihydroindole-1-carbonylamino)propanoic acid
CID 166748735
(2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61184377
2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61184900
(2S)-2-hydroxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)butanoic acid
CID 107840294
3-(3,4-dihydro-2H-quinoline-1-carbonylamino)-2-methylpropanoic acid
CID 62669562
2-(2,3-dihydroindole-1-carbonylamino)-3-pyrimidin-2-ylpropanoic acid
CID 166257935
N-benzoyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69369112
N-cyclopropyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 113225655

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid (CID 80757153) is (2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid is O=C(O)[C@@H](CO)NC(=O)N1CCCCc2ccccc21.
What is the InChIKey of (2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid?
The InChIKey is APGKXFXQNLCAIP-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-9-11(13(18)19)15-14(20)16-8-4-3-6-10-5-1-2-7-12(10)16/h1-2,5,7,11,17H,3-4,6,8-9H2,(H,15,20)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid?
(2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid is sourced from PubChem (CID 80757153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).