(2S)-3-(1H-indol-3-yl)-2-(indol-1-ylamino)propanoic acid

C19H17N3O2 — CID 91134562

IUPAC(2S)-3-(1H-indol-3-yl)-2-(indol-1-ylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)Nn1[13cH]cc2ccccc21
InChIInChI=1S/C19H17N3O2/c23-19(24)17(11-14-12-20-16-7-3-2-6-15(14)16)21-22-10-9-13-5-1-4-8-18(13)22/h1-10,12,17,20-21H,11H2,(H,23,24)/t17-/m0/s1/i10+1
InChIKeyJCFLMILMKMNGKF-VMRUDRHYSA-N
MW320.36 g/mol
LogP3.36
Rot. Bonds5

About (2S)-3-(1H-indol-3-yl)-2-(indol-1-ylamino)propanoic acid

(2S)-3-(1H-indol-3-yl)-2-(indol-1-ylamino)propanoic acid (PubChem CID 91134562) has the molecular formula C19H17N3O2 and a molecular weight of 320.36 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-(indol-1-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-(indol-1-ylamino)propanoic acid
PubChem CID91134562
Molecular FormulaC19H17N3O2
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-(indol-1-ylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)Nn1[13cH]cc2ccccc21
InChIInChI=1S/C19H17N3O2/c23-19(24)17(11-14-12-20-16-7-3-2-6-15(14)16)21-22-10-9-13-5-1-4-8-18(13)22/h1-10,12,17,20-21H,11H2,(H,23,24)/t17-/m0/s1/i10+1
InChIKeyJCFLMILMKMNGKF-VMRUDRHYSA-N
XLogP3.36
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 174381341
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
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(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
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(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid
CID 67623773
3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid
CID 45331741
(2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid
CID 124815638

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(indol-1-ylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(indol-1-ylamino)propanoic acid (CID 91134562) is (2S)-3-(1H-indol-3-yl)-2-(indol-1-ylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-(indol-1-ylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-(indol-1-ylamino)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nn1[13cH]cc2ccccc21.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-(indol-1-ylamino)propanoic acid?
The InChIKey is JCFLMILMKMNGKF-VMRUDRHYSA-N. The full InChI is InChI=1S/C19H17N3O2/c23-19(24)17(11-14-12-20-16-7-3-2-6-15(14)16)21-22-10-9-13-5-1-4-8-18(13)22/h1-10,12,17,20-21H,11H2,(H,23,24)/t17-/m0/s1/i10+1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-(indol-1-ylamino)propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-(indol-1-ylamino)propanoic acid has a molecular weight of 320.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-(indol-1-ylamino)propanoic acid is sourced from PubChem (CID 91134562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).