(2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid

C22H24N2O6 — CID 10024654

IUPAC(2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)C[C@@H](O)c2ccccc21
InChIInChI=1S/C22H24N2O6/c25-19-12-17(23-16(22(29)30)11-10-14-6-2-1-3-7-14)21(28)24(13-20(26)27)18-9-5-4-8-15(18)19/h1-9,16-17,19,23,25H,10-13H2,(H,26,27)(H,29,30)/t16-,17-,19+/m0/s1
InChIKeyNAOVAFKNZRPXJP-JENIJYKNSA-N
MW412.44 g/mol
LogP1.59
Rot. Bonds8

About (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid

(2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid (PubChem CID 10024654) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
PubChem CID10024654
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name(2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)C[C@@H](O)c2ccccc21
InChIInChI=1S/C22H24N2O6/c25-19-12-17(23-16(22(29)30)11-10-14-6-2-1-3-7-14)21(28)24(13-20(26)27)18-9-5-4-8-15(18)19/h1-9,16-17,19,23,25H,10-13H2,(H,26,27)(H,29,30)/t16-,17-,19+/m0/s1
InChIKeyNAOVAFKNZRPXJP-JENIJYKNSA-N
XLogP1.59
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Benazepril
CID 5362124
Benazepril Hydrochloride
CID 5362123
Benazeprilat
CID 5463984
(alphaS)-N-((1S)-2-(((7S)-6,7-Dihydro-5-methyl-6-oxo-5H-dibenz(b,d)azepin-7-yl)amino)-1-methyl-2-oxoethyl)-3,5-difluoro-alpha-hydroxybenzeneacetamide
CID 10435235
Libenzapril
CID 71320
2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
CID 10475845
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 40466887
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
6-Benzyloxycarbonylamino-2-(1-carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-hexanoic acid
CID 13339952
6-Benzyloxycarbonylamino-2-(1-carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-hexanoic acid ethyl ester
CID 13500752
3-Benzyloxy-2-(1-carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-propionic acid
CID 18601751
3-[[1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic acid
CID 2311

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid (CID 10024654) is (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid is O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)C[C@@H](O)c2ccccc21.
What is the InChIKey of (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid?
The InChIKey is NAOVAFKNZRPXJP-JENIJYKNSA-N. The full InChI is InChI=1S/C22H24N2O6/c25-19-12-17(23-16(22(29)30)11-10-14-6-2-1-3-7-14)21(28)24(13-20(26)27)18-9-5-4-8-15(18)19/h1-9,16-17,19,23,25H,10-13H2,(H,26,27)(H,29,30)/t16-,17-,19+/m0/s1.
What are the key properties of (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid?
(2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid has a molecular weight of 412.44 g/mol, XLogP of 1.59, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,5R)-1-(carboxymethyl)-5-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 10024654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).