(2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

C25H31N3O5 — CID 51987680

IUPAC(2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C25H31N3O5/c1-25(2,3)28-23(29)15-33-21-10-9-16(11-22(21)32-4)13-26-20(24(30)31)12-17-14-27-19-8-6-5-7-18(17)19/h5-11,14,20,26-27H,12-13,15H2,1-4H3,(H,28,29)(H,30,31)/t20-/m0/s1
InChIKeyCDLWPLISFPBRFJ-FQEVSTJZSA-N
MW453.54 g/mol
LogP3.26
Rot. Bonds10

About (2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51987680) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID51987680
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name(2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C25H31N3O5/c1-25(2,3)28-23(29)15-33-21-10-9-16(11-22(21)32-4)13-26-20(24(30)31)12-17-14-27-19-8-6-5-7-18(17)19/h5-11,14,20,26-27H,12-13,15H2,1-4H3,(H,28,29)(H,30,31)/t20-/m0/s1
InChIKeyCDLWPLISFPBRFJ-FQEVSTJZSA-N
XLogP3.26
TPSA112.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987786
(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29223982
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
N-tert-butyl-2-[2-methoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 40761551
(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987730
N-tert-butyl-2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 17155997
(2S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987540
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987628
2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213426
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66530351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51987680) is (2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is COc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1OCC(=O)NC(C)(C)C.
What is the InChIKey of (2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is CDLWPLISFPBRFJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-25(2,3)28-23(29)15-33-21-10-9-16(11-22(21)32-4)13-26-20(24(30)31)12-17-14-27-19-8-6-5-7-18(17)19/h5-11,14,20,26-27H,12-13,15H2,1-4H3,(H,28,29)(H,30,31)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 453.54 g/mol, XLogP of 3.26, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51987680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).