(3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid

C12H17N7O2 — CID 129273511

IUPAC(3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
SMILESCC(C)C(C(=O)O)[C@H](Cc1cnc(N)nc1)c1nn[nH]n1
InChIInChI=1S/C12H17N7O2/c1-6(2)9(11(20)21)8(10-16-18-19-17-10)3-7-4-14-12(13)15-5-7/h4-6,8-9H,3H2,1-2H3,(H,20,21)(H2,13,14,15)(H,16,17,18,19)/t8-,9?/m0/s1
InChIKeyBDNWJIREPKRURA-IENPIDJESA-N
MW291.31 g/mol
LogP0.25
Rot. Bonds6

About (3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid

(3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid (PubChem CID 129273511) has the molecular formula C12H17N7O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is (3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
PubChem CID129273511
Molecular FormulaC12H17N7O2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name(3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
SMILESCC(C)C(C(=O)O)[C@H](Cc1cnc(N)nc1)c1nn[nH]n1
InChIInChI=1S/C12H17N7O2/c1-6(2)9(11(20)21)8(10-16-18-19-17-10)3-7-4-14-12(13)15-5-7/h4-6,8-9H,3H2,1-2H3,(H,20,21)(H2,13,14,15)(H,16,17,18,19)/t8-,9?/m0/s1
InChIKeyBDNWJIREPKRURA-IENPIDJESA-N
XLogP0.25
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The IUPAC name of (3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid (CID 129273511) is (3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid.
What is the SMILES notation for (3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The canonical SMILES for (3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid is CC(C)C(C(=O)O)[C@H](Cc1cnc(N)nc1)c1nn[nH]n1.
What is the InChIKey of (3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The InChIKey is BDNWJIREPKRURA-IENPIDJESA-N. The full InChI is InChI=1S/C12H17N7O2/c1-6(2)9(11(20)21)8(10-16-18-19-17-10)3-7-4-14-12(13)15-5-7/h4-6,8-9H,3H2,1-2H3,(H,20,21)(H2,13,14,15)(H,16,17,18,19)/t8-,9?/m0/s1.
What are the key properties of (3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
(3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid is sourced from PubChem (CID 129273511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).