(2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid

C21H23N3O4 — CID 51519605

IUPAC(2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid
SMILESO=C(NCCCOc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H23N3O4/c25-20(26)19(13-15-14-23-18-10-5-4-9-17(15)18)24-21(27)22-11-6-12-28-16-7-2-1-3-8-16/h1-5,7-10,14,19,23H,6,11-13H2,(H,25,26)(H2,22,24,27)/t19-/m1/s1
InChIKeyUGXIWSBMTGLXOQ-LJQANCHMSA-N
MW381.43 g/mol
LogP2.93
Rot. Bonds9

About (2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid

(2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid (PubChem CID 51519605) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid
PubChem CID51519605
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid
SMILESO=C(NCCCOc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H23N3O4/c25-20(26)19(13-15-14-23-18-10-5-4-9-17(15)18)24-21(27)22-11-6-12-28-16-7-2-1-3-8-16/h1-5,7-10,14,19,23H,6,11-13H2,(H,25,26)(H2,22,24,27)/t19-/m1/s1
InChIKeyUGXIWSBMTGLXOQ-LJQANCHMSA-N
XLogP2.93
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid
CID 51519410
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid
CID 45331741
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372
2-acetamido-3-(1H-indol-3-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 4919452
2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 4530624
2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213314
(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 95066275

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid (CID 51519605) is (2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid is O=C(NCCCOc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid?
The InChIKey is UGXIWSBMTGLXOQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-20(26)19(13-15-14-23-18-10-5-4-9-17(15)18)24-21(27)22-11-6-12-28-16-7-2-1-3-8-16/h1-5,7-10,14,19,23H,6,11-13H2,(H,25,26)(H2,22,24,27)/t19-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 2.93, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid is sourced from PubChem (CID 51519605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).