(2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid

C22H25NO6 — CID 162674033

IUPAC(2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESCOc1cc2c(cc1O)CCC(C)(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)O2
InChIInChI=1S/C22H25NO6/c1-22(9-8-15-11-17(24)19(28-2)12-18(15)29-22)13-20(25)23-16(21(26)27)10-14-6-4-3-5-7-14/h3-7,11-12,16,24H,8-10,13H2,1-2H3,(H,23,25)(H,26,27)/t16-,22?/m0/s1
InChIKeyDAPLUWIAAFGDJJ-CISYCMJJSA-N
MW399.44 g/mol
LogP2.69
Rot. Bonds7

About (2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 162674033) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is (2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid
PubChem CID162674033
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name(2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESCOc1cc2c(cc1O)CCC(C)(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)O2
InChIInChI=1S/C22H25NO6/c1-22(9-8-15-11-17(24)19(28-2)12-18(15)29-22)13-20(25)23-16(21(26)27)10-14-6-4-3-5-7-14/h3-7,11-12,16,24H,8-10,13H2,1-2H3,(H,23,25)(H,26,27)/t16-,22?/m0/s1
InChIKeyDAPLUWIAAFGDJJ-CISYCMJJSA-N
XLogP2.69
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid
CID 118985810
2-[[2-(2,2-dichloro-1-methylcyclopropyl)acetyl]amino]-3-phenylpropanoic acid
CID 166299573
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
(2R)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-phenylpropanoic acid
CID 104902044
(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 12681284
(2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid
CID 99796445
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
(2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid
CID 45339783
(2R)-2-[(3-aminooxolane-3-carbonyl)amino]-3-phenylpropanoic acid
CID 103869030
(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
CID 54228911
2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid
CID 120684248

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid (CID 162674033) is (2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid is COc1cc2c(cc1O)CCC(C)(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)O2.
What is the InChIKey of (2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is DAPLUWIAAFGDJJ-CISYCMJJSA-N. The full InChI is InChI=1S/C22H25NO6/c1-22(9-8-15-11-17(24)19(28-2)12-18(15)29-22)13-20(25)23-16(21(26)27)10-14-6-4-3-5-7-14/h3-7,11-12,16,24H,8-10,13H2,1-2H3,(H,23,25)(H,26,27)/t16-,22?/m0/s1.
What are the key properties of (2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 399.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 162674033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).