(2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-methyl-3-phenylpropanamide

C26H29N3O5 — CID 163553730

IUPAC(2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(O)OCc1ccccc1)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C26H29N3O5/c1-29(21-12-14-22(15-13-21)33-18-24(27)30)25(31)23(16-19-8-4-2-5-9-19)28-26(32)34-17-20-10-6-3-7-11-20/h2-15,23,26,28,32H,16-18H2,1H3,(H2,27,30)/t23-,26?/m0/s1
InChIKeyFLGNOKDMJQEUHS-ZZHFZYNASA-N
MW463.53 g/mol
LogP2.21
Rot. Bonds12

About (2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-methyl-3-phenylpropanamide

(2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 163553730) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is (2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID163553730
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name(2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(O)OCc1ccccc1)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C26H29N3O5/c1-29(21-12-14-22(15-13-21)33-18-24(27)30)25(31)23(16-19-8-4-2-5-9-19)28-26(32)34-17-20-10-6-3-7-11-20/h2-15,23,26,28,32H,16-18H2,1H3,(H2,27,30)/t23-,26?/m0/s1
InChIKeyFLGNOKDMJQEUHS-ZZHFZYNASA-N
XLogP2.21
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid
CID 130267090
(2S)-2-amino-N-(4-ethoxyphenyl)-N-methyl-3-phenylpropanamide
CID 75513593
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
phenyl N-[4-(2-amino-2-oxoethoxy)phenyl]-N-methylcarbamate
CID 75384450
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7950524
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 7839766
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
2-[4-(2-hydroxypropyl)phenoxy]acetamide
CID 115495800
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide
CID 122647183
[2-(N-methylanilino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 9139029

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-methyl-3-phenylpropanamide (CID 163553730) is (2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-methyl-3-phenylpropanamide is CN(C(=O)[C@H](Cc1ccccc1)NC(O)OCc1ccccc1)c1ccc(OCC(N)=O)cc1.
What is the InChIKey of (2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is FLGNOKDMJQEUHS-ZZHFZYNASA-N. The full InChI is InChI=1S/C26H29N3O5/c1-29(21-12-14-22(15-13-21)33-18-24(27)30)25(31)23(16-19-8-4-2-5-9-19)28-26(32)34-17-20-10-6-3-7-11-20/h2-15,23,26,28,32H,16-18H2,1H3,(H2,27,30)/t23-,26?/m0/s1.
What are the key properties of (2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 463.53 g/mol, XLogP of 2.21, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 163553730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).