2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid

C20H22N2O4 — CID 70078382

IUPAC2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCc2ccc(NC(=O)OCc3ccccc3)cc2N1
InChIInChI=1S/C20H22N2O4/c23-19(24)12-16-8-4-7-15-9-10-17(11-18(15)21-16)22-20(25)26-13-14-5-2-1-3-6-14/h1-3,5-6,9-11,16,21H,4,7-8,12-13H2,(H,22,25)(H,23,24)/t16-/m1/s1
InChIKeyBGTIQCSZTJBEJX-MRXNPFEDSA-N
MW354.41 g/mol
LogP4.03
Rot. Bonds5

About 2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid

2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid (PubChem CID 70078382) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
PubChem CID70078382
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCc2ccc(NC(=O)OCc3ccccc3)cc2N1
InChIInChI=1S/C20H22N2O4/c23-19(24)12-16-8-4-7-15-9-10-17(11-18(15)21-16)22-20(25)26-13-14-5-2-1-3-6-14/h1-3,5-6,9-11,16,21H,4,7-8,12-13H2,(H,22,25)(H,23,24)/t16-/m1/s1
InChIKeyBGTIQCSZTJBEJX-MRXNPFEDSA-N
XLogP4.03
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid with MolForge

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Related Compounds

2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
CID 23291019
benzyl N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)carbamate
CID 110405630
benzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate
CID 86594253
2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid
CID 59464034
benzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate
CID 166967831
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamate
CID 110778827
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
benzyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate
CID 91450815
benzyl N-(2-bromophenyl)carbamate
CID 4935706
[4-(phenylmethoxycarbonylamino)phenyl] cyclopropanecarboxylate
CID 67154778
benzyl N-(3-formyl-4-methylphenyl)carbamate
CID 123875597

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid (CID 70078382) is 2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid is O=C(O)C[C@H]1CCCc2ccc(NC(=O)OCc3ccccc3)cc2N1.
What is the InChIKey of 2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid?
The InChIKey is BGTIQCSZTJBEJX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-19(24)12-16-8-4-7-15-9-10-17(11-18(15)21-16)22-20(25)26-13-14-5-2-1-3-6-14/h1-3,5-6,9-11,16,21H,4,7-8,12-13H2,(H,22,25)(H,23,24)/t16-/m1/s1.
What are the key properties of 2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid?
2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid has a molecular weight of 354.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid is sourced from PubChem (CID 70078382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).