methyl (2R)-2-[[2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoyl]amino]-3-phenylpropanoate

C27H23N3O4 — CID 177378480

IUPACmethyl (2R)-2-[[2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1/N=N/c1c(O)ccc2ccccc12
InChIInChI=1S/C27H23N3O4/c1-34-27(33)23(17-18-9-3-2-4-10-18)28-26(32)21-13-7-8-14-22(21)29-30-25-20-12-6-5-11-19(20)15-16-24(25)31/h2-16,23,31H,17H2,1H3,(H,28,32)/b30-29+/t23-/m1/s1
InChIKeyBWUQVNFYRILALP-QZSABBLZSA-N
MW453.50 g/mol
LogP5.47
Rot. Bonds7

About methyl (2R)-2-[[2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoyl]amino]-3-phenylpropanoate (PubChem CID 177378480) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoyl]amino]-3-phenylpropanoate
PubChem CID177378480
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Namemethyl (2R)-2-[[2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1/N=N/c1c(O)ccc2ccccc12
InChIInChI=1S/C27H23N3O4/c1-34-27(33)23(17-18-9-3-2-4-10-18)28-26(32)21-13-7-8-14-22(21)29-30-25-20-12-6-5-11-19(20)15-16-24(25)31/h2-16,23,31H,17H2,1H3,(H,28,32)/b30-29+/t23-/m1/s1
InChIKeyBWUQVNFYRILALP-QZSABBLZSA-N
XLogP5.47
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 59949188
methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 20624242
methyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 69207158
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate
CID 22094893
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate
CID 69207172
methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
CID 27228197
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoyl]amino]-3-phenylpropanoate (CID 177378480) is methyl (2R)-2-[[2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1/N=N/c1c(O)ccc2ccccc12.
What is the InChIKey of methyl (2R)-2-[[2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoyl]amino]-3-phenylpropanoate?
The InChIKey is BWUQVNFYRILALP-QZSABBLZSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-34-27(33)23(17-18-9-3-2-4-10-18)28-26(32)21-13-7-8-14-22(21)29-30-25-20-12-6-5-11-19(20)15-16-24(25)31/h2-16,23,31H,17H2,1H3,(H,28,32)/b30-29+/t23-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 453.50 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 177378480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).