(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid

C27H27N3O4 — CID 51991063

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
SMILESCc1ccc(NC(=O)COc2ccccc2CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C27H27N3O4/c1-18-10-12-21(13-11-18)30-26(31)17-34-25-9-5-2-6-19(25)15-29-24(27(32)33)14-20-16-28-23-8-4-3-7-22(20)23/h2-13,16,24,28-29H,14-15,17H2,1H3,(H,30,31)(H,32,33)/t24-/m0/s1
InChIKeyOCVJFLAOLGFDAP-DEOSSOPVSA-N
MW457.53 g/mol
LogP4.28
Rot. Bonds10

About (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid (PubChem CID 51991063) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
PubChem CID51991063
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
SMILESCc1ccc(NC(=O)COc2ccccc2CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C27H27N3O4/c1-18-10-12-21(13-11-18)30-26(31)17-34-25-9-5-2-6-19(25)15-29-24(27(32)33)14-20-16-28-23-8-4-3-7-22(20)23/h2-13,16,24,28-29H,14-15,17H2,1H3,(H,30,31)(H,32,33)/t24-/m0/s1
InChIKeyOCVJFLAOLGFDAP-DEOSSOPVSA-N
XLogP4.28
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546858
2-[[2-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66530351
(2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 51990543
(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997727
(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 1078077
2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid
CID 16585471
2-[2-(anilinomethyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 66538833
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2R)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987886
(2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987884
(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51990843
(2R)-2-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51996020

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid (CID 51991063) is (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid is Cc1ccc(NC(=O)COc2ccccc2CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid?
The InChIKey is OCVJFLAOLGFDAP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-18-10-12-21(13-11-18)30-26(31)17-34-25-9-5-2-6-19(25)15-29-24(27(32)33)14-20-16-28-23-8-4-3-7-22(20)23/h2-13,16,24,28-29H,14-15,17H2,1H3,(H,30,31)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid has a molecular weight of 457.53 g/mol, XLogP of 4.28, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 51991063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).