(2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate

C17H19N5O3 — CID 7009649

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILES[NH3+][C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
InChIInChI=1S/C17H19N5O3/c18-13(6-11-8-19-9-21-11)16(23)22-15(17(24)25)5-10-7-20-14-4-2-1-3-12(10)14/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)/t13-,15-/m0/s1
InChIKeyFBTYOQIYBULKEH-ZFWWWQNUSA-N
MW341.37 g/mol
LogP-1.48
Rot. Bonds7

About (2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate

(2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 7009649) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID7009649
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILES[NH3+][C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
InChIInChI=1S/C17H19N5O3/c18-13(6-11-8-19-9-21-11)16(23)22-15(17(24)25)5-10-7-20-14-4-2-1-3-12(10)14/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)/t13-,15-/m0/s1
InChIKeyFBTYOQIYBULKEH-ZFWWWQNUSA-N
XLogP-1.48
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 7009649) is (2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate is [NH3+][C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is FBTYOQIYBULKEH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H19N5O3/c18-13(6-11-8-19-9-21-11)16(23)22-15(17(24)25)5-10-7-20-14-4-2-1-3-12(10)14/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)/t13-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
(2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 341.37 g/mol, XLogP of -1.48, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 7009649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).