(2S)-2-[(1S)-2-[4-(2-aminoethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C17H24FN5O2 — CID 118506275

IUPAC(2S)-2-[(1S)-2-[4-(2-aminoethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(CCN)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C17H24FN5O2/c1-10(2)7-14(17(24)25)13(16-20-22-23-21-16)8-11-3-4-12(5-6-19)15(18)9-11/h3-4,9-10,13-14H,5-8,19H2,1-2H3,(H,24,25)(H,20,21,22,23)/t13-,14-/m0/s1
InChIKeyKGYSBUWRMJBYCN-KBPBESRZSA-N
MW349.41 g/mol
LogP1.91
Rot. Bonds9

About (2S)-2-[(1S)-2-[4-(2-aminoethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

(2S)-2-[(1S)-2-[4-(2-aminoethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 118506275) has the molecular formula C17H24FN5O2 and a molecular weight of 349.41 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[4-(2-aminoethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[4-(2-aminoethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID118506275
Molecular FormulaC17H24FN5O2
Molecular Weight349.41 g/mol
Exact Mass349.19
IUPAC Name(2S)-2-[(1S)-2-[4-(2-aminoethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(CCN)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C17H24FN5O2/c1-10(2)7-14(17(24)25)13(16-20-22-23-21-16)8-11-3-4-12(5-6-19)15(18)9-11/h3-4,9-10,13-14H,5-8,19H2,1-2H3,(H,24,25)(H,20,21,22,23)/t13-,14-/m0/s1
InChIKeyKGYSBUWRMJBYCN-KBPBESRZSA-N
XLogP1.91
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[4-(2-aminoethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[4-(2-aminoethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 118506275) is (2S)-2-[(1S)-2-[4-(2-aminoethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[4-(2-aminoethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[4-(2-aminoethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(CCN)c(F)c1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[4-(2-aminoethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The InChIKey is KGYSBUWRMJBYCN-KBPBESRZSA-N. The full InChI is InChI=1S/C17H24FN5O2/c1-10(2)7-14(17(24)25)13(16-20-22-23-21-16)8-11-3-4-12(5-6-19)15(18)9-11/h3-4,9-10,13-14H,5-8,19H2,1-2H3,(H,24,25)(H,20,21,22,23)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[4-(2-aminoethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
(2S)-2-[(1S)-2-[4-(2-aminoethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 349.41 g/mol, XLogP of 1.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[4-(2-aminoethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 118506275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).