(2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C19H23N7O2 — CID 118506599

IUPAC(2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(-c2ccnc(N)c2)cn1)c1nn[nH]n1
InChIInChI=1S/C19H23N7O2/c1-11(2)7-16(19(27)28)15(18-23-25-26-24-18)9-14-4-3-13(10-22-14)12-5-6-21-17(20)8-12/h3-6,8,10-11,15-16H,7,9H2,1-2H3,(H2,20,21)(H,27,28)(H,23,24,25,26)/t15-,16-/m0/s1
InChIKeyZHROAPJOAUTOQY-HOTGVXAUSA-N
MW381.44 g/mol
LogP2.31
Rot. Bonds8

About (2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

(2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 118506599) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID118506599
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name(2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(-c2ccnc(N)c2)cn1)c1nn[nH]n1
InChIInChI=1S/C19H23N7O2/c1-11(2)7-16(19(27)28)15(18-23-25-26-24-18)9-14-4-3-13(10-22-14)12-5-6-21-17(20)8-12/h3-6,8,10-11,15-16H,7,9H2,1-2H3,(H2,20,21)(H,27,28)(H,23,24,25,26)/t15-,16-/m0/s1
InChIKeyZHROAPJOAUTOQY-HOTGVXAUSA-N
XLogP2.31
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 118506599) is (2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(-c2ccnc(N)c2)cn1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The InChIKey is ZHROAPJOAUTOQY-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-11(2)7-16(19(27)28)15(18-23-25-26-24-18)9-14-4-3-13(10-22-14)12-5-6-21-17(20)8-12/h3-6,8,10-11,15-16H,7,9H2,1-2H3,(H2,20,21)(H,27,28)(H,23,24,25,26)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
(2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 381.44 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 118506599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).