(2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide

C19H21N3O4 — CID 58709545

IUPAC(2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide
SMILESCNC(=O)[C@H](CC(N)=O)NC(=O)COc1cccc(-c2ccccc2)c1
InChIInChI=1S/C19H21N3O4/c1-21-19(25)16(11-17(20)23)22-18(24)12-26-15-9-5-8-14(10-15)13-6-3-2-4-7-13/h2-10,16H,11-12H2,1H3,(H2,20,23)(H,21,25)(H,22,24)/t16-/m0/s1
InChIKeyGKXRDBGXSHLDJQ-INIZCTEOSA-N
MW355.39 g/mol
LogP0.84
Rot. Bonds8

About (2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide

(2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide (PubChem CID 58709545) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide
PubChem CID58709545
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide
SMILESCNC(=O)[C@H](CC(N)=O)NC(=O)COc1cccc(-c2ccccc2)c1
InChIInChI=1S/C19H21N3O4/c1-21-19(25)16(11-17(20)23)22-18(24)12-26-15-9-5-8-14(10-15)13-6-3-2-4-7-13/h2-10,16H,11-12H2,1H3,(H2,20,23)(H,21,25)(H,22,24)/t16-/m0/s1
InChIKeyGKXRDBGXSHLDJQ-INIZCTEOSA-N
XLogP0.84
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,1'-biphenyl;2-phenoxyacetamide
CID 160961256
(2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine
CID 162183869
(2R)-4-amino-2-[[2-(4-ethylphenoxy)acetyl]amino]-4-oxobutanoic acid
CID 107821449
phenyl N-[(2S)-4-amino-1,4-dioxo-1-(4-phenylanilino)butan-2-yl]carbamate
CID 126007670
(2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide
CID 58709557
4-amino-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid
CID 19038771
2-[[2-(3-methylphenoxy)acetyl]amino]-2-phenylacetamide
CID 47017240
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
2-phenoxy-N-propan-2-ylacetamide
CID 3614481
(2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide;methanamine
CID 161154482
2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 43469185
2-(3-nitrophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7865569

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide?
The IUPAC name of (2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide (CID 58709545) is (2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide.
What is the SMILES notation for (2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide?
The canonical SMILES for (2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide is CNC(=O)[C@H](CC(N)=O)NC(=O)COc1cccc(-c2ccccc2)c1.
What is the InChIKey of (2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide?
The InChIKey is GKXRDBGXSHLDJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-21-19(25)16(11-17(20)23)22-18(24)12-26-15-9-5-8-14(10-15)13-6-3-2-4-7-13/h2-10,16H,11-12H2,1H3,(H2,20,23)(H,21,25)(H,22,24)/t16-/m0/s1.
What are the key properties of (2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide?
(2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide has a molecular weight of 355.39 g/mol, XLogP of 0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide is sourced from PubChem (CID 58709545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).