(2R)-2-[methyl(pyridin-3-ylmethyl)amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid

C20H24N4O3 — CID 97190446

IUPAC(2R)-2-[methyl(pyridin-3-ylmethyl)amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
SMILESCN(Cc1cccnc1)[C@@H](C(=O)O)c1ccc(NC(=O)N2CCCC2)cc1
InChIInChI=1S/C20H24N4O3/c1-23(14-15-5-4-10-21-13-15)18(19(25)26)16-6-8-17(9-7-16)22-20(27)24-11-2-3-12-24/h4-10,13,18H,2-3,11-12,14H2,1H3,(H,22,27)(H,25,26)/t18-/m1/s1
InChIKeyISRZKCMKKCHUSF-GOSISDBHSA-N
MW368.44 g/mol
LogP2.97
Rot. Bonds6

About (2R)-2-[methyl(pyridin-3-ylmethyl)amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid

(2R)-2-[methyl(pyridin-3-ylmethyl)amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid (PubChem CID 97190446) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (2R)-2-[methyl(pyridin-3-ylmethyl)amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[methyl(pyridin-3-ylmethyl)amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
PubChem CID97190446
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(2R)-2-[methyl(pyridin-3-ylmethyl)amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
SMILESCN(Cc1cccnc1)[C@@H](C(=O)O)c1ccc(NC(=O)N2CCCC2)cc1
InChIInChI=1S/C20H24N4O3/c1-23(14-15-5-4-10-21-13-15)18(19(25)26)16-6-8-17(9-7-16)22-20(27)24-11-2-3-12-24/h4-10,13,18H,2-3,11-12,14H2,1H3,(H,22,27)(H,25,26)/t18-/m1/s1
InChIKeyISRZKCMKKCHUSF-GOSISDBHSA-N
XLogP2.97
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl(pyridin-3-ylmethyl)amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid?
The IUPAC name of (2R)-2-[methyl(pyridin-3-ylmethyl)amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid (CID 97190446) is (2R)-2-[methyl(pyridin-3-ylmethyl)amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid.
What is the SMILES notation for (2R)-2-[methyl(pyridin-3-ylmethyl)amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid?
The canonical SMILES for (2R)-2-[methyl(pyridin-3-ylmethyl)amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid is CN(Cc1cccnc1)[C@@H](C(=O)O)c1ccc(NC(=O)N2CCCC2)cc1.
What is the InChIKey of (2R)-2-[methyl(pyridin-3-ylmethyl)amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid?
The InChIKey is ISRZKCMKKCHUSF-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-23(14-15-5-4-10-21-13-15)18(19(25)26)16-6-8-17(9-7-16)22-20(27)24-11-2-3-12-24/h4-10,13,18H,2-3,11-12,14H2,1H3,(H,22,27)(H,25,26)/t18-/m1/s1.
What are the key properties of (2R)-2-[methyl(pyridin-3-ylmethyl)amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid?
(2R)-2-[methyl(pyridin-3-ylmethyl)amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid has a molecular weight of 368.44 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl(pyridin-3-ylmethyl)amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid is sourced from PubChem (CID 97190446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).