(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride

C23H27ClN2O5 — CID 13491287

IUPAC(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
SMILESCl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCCc2ccccc21
InChIInChI=1S/C23H26N2O5.ClH/c26-21(27)15-25-20-12-5-4-9-17(20)10-6-11-18(22(25)28)24-19(23(29)30)14-13-16-7-2-1-3-8-16;/h1-5,7-9,12,18-19,24H,6,10-11,13-15H2,(H,26,27)(H,29,30);1H/t18-,19-;/m0./s1
InChIKeyXZMBPKSQKHDABB-HLRBRJAUSA-N
MW446.93 g/mol
LogP2.91
Rot. Bonds8

About (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride

(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride (PubChem CID 13491287) has the molecular formula C23H27ClN2O5 and a molecular weight of 446.93 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
PubChem CID13491287
Molecular FormulaC23H27ClN2O5
Molecular Weight446.93 g/mol
Exact Mass446.16
IUPAC Name(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
SMILESCl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCCc2ccccc21
InChIInChI=1S/C23H26N2O5.ClH/c26-21(27)15-25-20-12-5-4-9-17(20)10-6-11-18(22(25)28)24-19(23(29)30)14-13-16-7-2-1-3-8-16;/h1-5,7-9,12,18-19,24H,6,10-11,13-15H2,(H,26,27)(H,29,30);1H/t18-,19-;/m0./s1
InChIKeyXZMBPKSQKHDABB-HLRBRJAUSA-N
XLogP2.91
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride (CID 13491287) is (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride is Cl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCCc2ccccc21.
What is the InChIKey of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride?
The InChIKey is XZMBPKSQKHDABB-HLRBRJAUSA-N. The full InChI is InChI=1S/C23H26N2O5.ClH/c26-21(27)15-25-20-12-5-4-9-17(20)10-6-11-18(22(25)28)24-19(23(29)30)14-13-16-7-2-1-3-8-16;/h1-5,7-9,12,18-19,24H,6,10-11,13-15H2,(H,26,27)(H,29,30);1H/t18-,19-;/m0./s1.
What are the key properties of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride?
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride has a molecular weight of 446.93 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride is sourced from PubChem (CID 13491287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).