(2S)-2-[(1S)-2-[4-(6-amino-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C19H22N6O2 — CID 118506126

IUPAC(2S)-2-[(1S)-2-[4-(6-amino-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(-c2ccc(N)nc2)cc1)c1nn[nH]n1
InChIInChI=1S/C19H22N6O2/c1-2-3-15(19(26)27)16(18-22-24-25-23-18)10-12-4-6-13(7-5-12)14-8-9-17(20)21-11-14/h4-9,11,15-16H,2-3,10H2,1H3,(H2,20,21)(H,26,27)(H,22,23,24,25)/t15?,16-/m0/s1
InChIKeyJFVOPPQSNHRADR-LYKKTTPLSA-N
MW366.43 g/mol
LogP2.67
Rot. Bonds8

About (2S)-2-[(1S)-2-[4-(6-amino-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-[4-(6-amino-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118506126) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[4-(6-amino-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[4-(6-amino-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118506126
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name(2S)-2-[(1S)-2-[4-(6-amino-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(-c2ccc(N)nc2)cc1)c1nn[nH]n1
InChIInChI=1S/C19H22N6O2/c1-2-3-15(19(26)27)16(18-22-24-25-23-18)10-12-4-6-13(7-5-12)14-8-9-17(20)21-11-14/h4-9,11,15-16H,2-3,10H2,1H3,(H2,20,21)(H,26,27)(H,22,23,24,25)/t15?,16-/m0/s1
InChIKeyJFVOPPQSNHRADR-LYKKTTPLSA-N
XLogP2.67
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[4-(6-amino-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[4-(6-amino-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118506126) is (2S)-2-[(1S)-2-[4-(6-amino-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[4-(6-amino-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[4-(6-amino-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCCC(C(=O)O)[C@H](Cc1ccc(-c2ccc(N)nc2)cc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[4-(6-amino-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is JFVOPPQSNHRADR-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-2-3-15(19(26)27)16(18-22-24-25-23-18)10-12-4-6-13(7-5-12)14-8-9-17(20)21-11-14/h4-9,11,15-16H,2-3,10H2,1H3,(H2,20,21)(H,26,27)(H,22,23,24,25)/t15?,16-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[4-(6-amino-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[4-(6-amino-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 366.43 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[4-(6-amino-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118506126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).