(2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine

C22H30N4O4 — CID 145154252

IUPAC(2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine
SMILESCC(C)N=C(N)N.CCOc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H19NO4.C4H11N3/c1-2-23-15-10-8-13(9-11-15)12-16(18(21)22)19-17(20)14-6-4-3-5-7-14;1-3(2)7-4(5)6/h3-11,16H,2,12H2,1H3,(H,19,20)(H,21,22);3H,1-2H3,(H4,5,6,7)/t16-;/m0./s1
InChIKeyPLLHDURLBKLTRG-NTISSMGPSA-N
MW414.51 g/mol
LogP2.18
Rot. Bonds8

About (2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine

(2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine (PubChem CID 145154252) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine.

Molecular Properties

Compound Name(2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine
PubChem CID145154252
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name(2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine
SMILESCC(C)N=C(N)N.CCOc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H19NO4.C4H11N3/c1-2-23-15-10-8-13(9-11-15)12-16(18(21)22)19-17(20)14-6-4-3-5-7-14;1-3(2)7-4(5)6/h3-11,16H,2,12H2,1H3,(H,19,20)(H,21,22);3H,1-2H3,(H4,5,6,7)/t16-;/m0./s1
InChIKeyPLLHDURLBKLTRG-NTISSMGPSA-N
XLogP2.18
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-ethoxybenzoyl)amino]-3-phenylpropanoate
CID 6947599
N-[(2R)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 40631438
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid
CID 22088811
(2S)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 95066415
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138647481
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
ethyl (2S)-2-benzamido-3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate
CID 14632322
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane
CID 162115556
(2S)-2-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid
CID 70122731

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine?
The IUPAC name of (2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine (CID 145154252) is (2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine.
What is the SMILES notation for (2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine?
The canonical SMILES for (2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine is CC(C)N=C(N)N.CCOc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine?
The InChIKey is PLLHDURLBKLTRG-NTISSMGPSA-N. The full InChI is InChI=1S/C18H19NO4.C4H11N3/c1-2-23-15-10-8-13(9-11-15)12-16(18(21)22)19-17(20)14-6-4-3-5-7-14;1-3(2)7-4(5)6/h3-11,16H,2,12H2,1H3,(H,19,20)(H,21,22);3H,1-2H3,(H4,5,6,7)/t16-;/m0./s1.
What are the key properties of (2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine?
(2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine has a molecular weight of 414.51 g/mol, XLogP of 2.18, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine is sourced from PubChem (CID 145154252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).