(2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

C27H28N2O4 — CID 51987884

IUPAC(2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1cccc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1OCc1ccccc1
InChIInChI=1S/C27H28N2O4/c1-2-32-25-14-8-11-20(26(25)33-18-19-9-4-3-5-10-19)16-29-24(27(30)31)15-21-17-28-23-13-7-6-12-22(21)23/h3-14,17,24,28-29H,2,15-16,18H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyWNCITIBQGKBMDY-DEOSSOPVSA-N
MW444.53 g/mol
LogP4.93
Rot. Bonds11

About (2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51987884) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID51987884
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1cccc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1OCc1ccccc1
InChIInChI=1S/C27H28N2O4/c1-2-32-25-14-8-11-20(26(25)33-18-19-9-4-3-5-10-19)16-29-24(27(30)31)15-21-17-28-23-13-7-6-12-22(21)23/h3-14,17,24,28-29H,2,15-16,18H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyWNCITIBQGKBMDY-DEOSSOPVSA-N
XLogP4.93
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987886
(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997727
(2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 51990543
2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66531425
(2R)-2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51995216
2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66532742
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid
CID 51987484
(2S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546788
(2S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987540
(2S)-2-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987712
(2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987628

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51987884) is (2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is CCOc1cccc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1OCc1ccccc1.
What is the InChIKey of (2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is WNCITIBQGKBMDY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-2-32-25-14-8-11-20(26(25)33-18-19-9-4-3-5-10-19)16-29-24(27(30)31)15-21-17-28-23-13-7-6-12-22(21)23/h3-14,17,24,28-29H,2,15-16,18H2,1H3,(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 444.53 g/mol, XLogP of 4.93, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51987884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).