(2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C18H19N5O2 — CID 10601556

IUPAC(2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C18H19N5O2/c24-18(25)17(9-16-10-19-13-22-16)23(11-14-5-1-3-7-20-14)12-15-6-2-4-8-21-15/h1-8,10,13,17H,9,11-12H2,(H,19,22)(H,24,25)/t17-/m0/s1
InChIKeyGTSKWSDMPRHELQ-KRWDZBQOSA-N
MW337.38 g/mol
LogP1.90
Rot. Bonds8

About (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 10601556) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID10601556
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C18H19N5O2/c24-18(25)17(9-16-10-19-13-22-16)23(11-14-5-1-3-7-20-14)12-15-6-2-4-8-21-15/h1-8,10,13,17H,9,11-12H2,(H,19,22)(H,24,25)/t17-/m0/s1
InChIKeyGTSKWSDMPRHELQ-KRWDZBQOSA-N
XLogP1.90
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 10601556) is (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(O)[C@H](Cc1cnc[nH]1)N(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is GTSKWSDMPRHELQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19N5O2/c24-18(25)17(9-16-10-19-13-22-16)23(11-14-5-1-3-7-20-14)12-15-6-2-4-8-21-15/h1-8,10,13,17H,9,11-12H2,(H,19,22)(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 337.38 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 10601556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).